Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80183860

Structure

InChI Key SMZHGTXTWIAKGS-UHFFFAOYSA-N
Smiles CN(C)c1ccc(N=C=S)c2c1cccc2
InChI
InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N2S1
Molecular Weight 228.07
AlogP 3.64
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 15.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 29711-79-3
NORMAN SUSDAT
PubChem 122465
ChemSpider 109191.0