Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7XR6MQQ6BK
EPA CompTox DTXSID5058143

Structure

InChI Key YUAUPYJCVKNAEC-UHFFFAOYSA-N
Smiles Cc1ccc(N=c2sccn2C)c(C)c1
InChI
InChI=1S/C12H14N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2S1
Molecular Weight 218.09
AlogP 2.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 17.29
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 61676-87-7
NORMAN SUSDAT
FDA SRS 7XR6MQQ6BK
PubChem 43714
ChemSpider 10469097.0