Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80372499

Structure

InChI Key VTPTUNHSVKMSOT-UHFFFAOYSA-N
Smiles CC1=C(SC(=N1)C)C2=NNC(=S)N2C
InChI
InChI=1S/C8H10N4S2/c1-4-6(14-5(2)9-4)7-10-11-8(13)12(7)3/h1-3H3,(H,11,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N4S2
Molecular Weight 226.03
AlogP 1.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 43.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 263157-05-7
NORMAN SUSDAT
PubChem 2743761
ChemSpider 2025270.0