Consensus flow list

[methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene

fo-cb3ee3648dd1955b

Identity

Type
Neutral molecule
CAS
10591-84-1
EC
234-196-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for [methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string RDQQCSOIXMZZQR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3
IUPAC name chemrof:IUPAC_name [methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene
Molecular formula chemrof:molecular_formula C16H16N2S4
Molecular mass chemrof:molecular_mass 364.586
Monoisotopic mass chemrof:monoisotopic_mass 364.019633
SMILES string chemrof:smiles_string CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1

Known URLs

9

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=10591-84-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.031.075 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90147413 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=37161 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL570804 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QC4LB75RUZ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J129.630B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/82747 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q83012707 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0b0f2deb-be6f-4354-b06d-c8e0cf4ae3ff Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3e3395ed-20db-4d25-93c0-35d3fcccc1ed Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d8e85baf-6db7-48e6-8295-ebb5d0a28ae3 Environmental → Air → Indoor EF 3.1 kg 4
dffc02b3-741d-4570-a03d-1c13c9fe0e0e Environmental → Air → Long-term EF 3.1 kg 0
d2a9e7a8-f8af-4895-8a37-233a9927b4e3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
6b6f3aa3-137a-448f-b1d2-032a70a33117 Environmental → Air → Unknown EF 3.1 kg 4
8acf5488-fc3b-44dd-9526-ac40b7682621 Environmental → Ground → Agricultural EF 3.1 kg 4
a14ee6fb-d9f9-4cf5-acbe-97f78934d6cf Environmental → Ground → Non-agricultural EF 3.1 kg 4
4d2cc485-aaab-4844-b4c5-4597ac9d0f14 Environmental → Ground → Unknown EF 3.1 kg 4
2b840fe4-eb33-42a7-b3f0-16b4363e70b9 Environmental → Water → Long-term EF 3.1 kg 0
da99fd06-ab21-4211-9181-c7a510438c6e Environmental → Water → Ocean EF 3.1 kg 4
a3cf1738-49a6-443c-ad46-4817d9e01d33 Environmental → Water → Surface water EF 3.1 kg 4
d20716ac-19f1-4726-baa6-8a40604f9373 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-cb3ee3648dd1955b",
  "prefLabel": [
    {
      "@value": "[methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Accelerator MPhTD",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10591-84-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bis(methylphenylthiocarbamoyl)disulfide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10591-84-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Disulfide, bis(methylphenylthiocarbamoyl)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10591-84-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N′-Dimethyl-N,N′-diphenylthiuram disulfide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10591-84-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rhenogran MPTD 70",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10591-84-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), N,N′-dimethyl-N,N′-diphenyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10591-84-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vulkacit I",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:10591-84-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C16H16N2S4"
      ],
      "attested_by": {
        "C16H16N2S4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:82747"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RDQQCSOIXMZZQR-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RDQQCSOIXMZZQR-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:82747"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C16H16N2S4/c1-17(13-9-5-3-6-10-13)15(19)21-22-16(20)18(2)14-11-7-4-8-12-14/h3-12H,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "[methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "[methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene"
        ]
      },
      "attested_by": {
        "[methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        364.586
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C1=CC=CC=C1)C(=S)SSC(=S)N(C)C2=CC=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "364.586": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        364.019633
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C1=CC=CC=C1)C(=S)SSC(=S)N(C)C2=CC=CC=C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1"
          ]
        }
      ],
      "attested_by": {
        "364.019633": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J129.630B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.031.075",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID90147413",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=37161",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QC4LB75RUZ",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/82747",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[10591-84-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL570804",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83012707",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:82747;CAS:10591-84-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[10591-84-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0b0f2deb-be6f-4354-b06d-c8e0cf4ae3ff",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "10591-84-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=10591-84-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "234-196-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=234-196-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.