Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50363213

Structure

InChI Key OSEVYTJMMHAQGG-UHFFFAOYSA-N
Smiles CSC1=NC(=O)C2=C(N1)C=CS2
InChI
InChI=1S/C7H6N2OS2/c1-11-7-8-4-2-3-12-5(4)6(10)9-7/h2-3H,1H3,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6N2O1S2
Molecular Weight 197.99
AlogP 2.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.01
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 176530-46-4
NORMAN SUSDAT
PubChem 1481006
ChemSpider 1222314.0