Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90625403

Structure

InChI Key LEQNUYXXLYRUNY-UHFFFAOYSA-N
Smiles S=c1[nH]c(cs1)-c1ccncc1
InChI
InChI=1S/C8H6N2S2/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6N2S2
Molecular Weight 194.0
AlogP 2.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 25.78
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 77168-63-9
NORMAN SUSDAT
PubChem 22392870
ChemSpider 11392329.0