2-ETHYL-5-METHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233200

Structure

InChI Key WQKQGRXNHYXVAH-UHFFFAOYSA-N
Smiles CCc1nc(C(=S)S)c(C)[nH]1
InChI
InChI=1S/C7H10N2S2/c1-3-5-8-4(2)6(9-5)7(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2S2
Molecular Weight 186.03
AlogP 1.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 28.68
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 84255-42-5
NORMAN SUSDAT
PubChem 3019811
ChemSpider 2286888.0
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