Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1052038

Structure

InChI Key XSUYIZJJKIKWFN-UHFFFAOYSA-N
Smiles Cc1nc2c(CSC2)cn1
InChI
InChI=1S/C7H8N2S/c1-5-8-2-6-3-10-4-7(6)9-5/h2H,3-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2S1
Molecular Weight 152.04
AlogP 1.53
Hydrogen Bond Acceptor 3.0
Polar Surface Area 25.78
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 36267-71-7
NORMAN SUSDAT
PubChem 61951
ChemSpider 55809.0