Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10353054

Structure

InChI Key KPYYIQKXNFIIQR-UHFFFAOYSA-N
Smiles CCN1C(=NNC1=S)C2=CC=CS2
InChI
InChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N3S2
Molecular Weight 211.02
AlogP 2.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 30.71
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 337473-17-3
NORMAN SUSDAT
PubChem 736525
ChemSpider 643646.0