Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40191082

Structure

InChI Key OYIIQANZEPCOQV-UHFFFAOYSA-N
Smiles CCSc1nc(=O)cc(N)[nH]1
InChI
InChI=1S/C6H9N3OS/c1-2-11-6-8-4(7)3-5(10)9-6/h3H,2H2,1H3,(H3,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3O1S1
Molecular Weight 171.05
AlogP 0.88
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 72.03
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 37660-22-3
NORMAN SUSDAT
PubChem 96823
ChemSpider 87423.0