Consensus flow list

Identity

Type
NeutralMolecule
CAS
534-13-4
EC
208-588-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1,3-dimethyl-2-thiourea

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VLCDUOXHFNUCKK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
IUPAC name chemrof:IUPAC_name 1,3-dimethyl-2-thiourea
Molecular formula chemrof:molecular_formula C3H8N2S
Molecular mass chemrof:molecular_mass 104.178
Monoisotopic mass chemrof:monoisotopic_mass 104.040819
SMILES string chemrof:smiles_string CNC(=S)NC

Known URLs

12

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=534-13-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.809 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2042191 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8727 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3189044 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8P30PMD17W enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0255274 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.407B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130702 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2723631 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=018884 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q26840925 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
23729ccd-1dd9-4c67-a330-fd96f829d268 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
813d5115-b593-432e-a159-f92f11587759 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
93115ae0-d587-4e92-8470-0b7818e52872 Environmental → Air → Indoor EF 3.1 kg 2
b69cc4d2-57fe-4bda-8c8a-7763e64b413c Environmental → Air → Long-term EF 3.1 kg 0
e1d60214-d14f-4a61-bf41-23b0e9b11fe5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2a909d77-f50f-4169-8114-fb4da204d8f1 Environmental → Air → Unknown EF 3.1 kg 2
690373d3-b2c5-432c-84d7-cd5f0f66a04f Environmental → Ground → Agricultural EF 3.1 kg 2
44461a81-fbbd-4eb1-a6b2-ed64c2320ee8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
6e1616c4-2c43-4c02-afc6-7a6516a5e910 Environmental → Ground → Unknown EF 3.1 kg 2
4dabec50-576d-42de-ba48-0badb51dd099 Environmental → Water → Long-term EF 3.1 kg 0
d06ca19c-1ddb-4509-8ad6-ceddcc25e1be Environmental → Water → Ocean EF 3.1 kg 2
098a252a-9092-48ca-853a-0b1dc64c9d9f Environmental → Water → Surface water EF 3.1 kg 2
3e6d5def-fa73-49f8-96ab-37a9c349f9f2 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b4f6ad04875d0a18",
  "prefLabel": [
    {
      "@value": "1,3-dimethyl-2-thiourea",
      "@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": "1,3-Dimethylisothiourea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:534-13-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=534-13-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Dimethylthiourea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:534-13-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=534-13-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dimethylthiocarbamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=534-13-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "sym-Dimethylthiourea",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=534-13-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Urea, 1,3-dimethyl-2-thio-",
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      "provenance": {
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      "rdfs:label": "InChIKey",
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    },
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
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      ],
      "provenance": [
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      ],
      "attested_by": {
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        ]
      },
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    }
  },
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  "@type": [
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}

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