Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30316363

Structure

InChI Key SSNKVURLRWLXES-UHFFFAOYSA-N
Smiles C1=CC=C(C=C1)N2C(=C(SC2=S)C#N)N
InChI
InChI=1S/C10H7N3S2/c11-6-8-9(12)13(10(14)15-8)7-4-2-1-3-5-7/h1-5H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7N3S2
Molecular Weight 233.01
AlogP 2.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 54.74
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13251-19-9
NORMAN SUSDAT
PubChem 327473
ChemSpider 290012.0