Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q26WGP9NWR
EPA CompTox DTXSID90227643

Structure

InChI Key FSKYYRZENXOYAP-UHFFFAOYSA-N
Smiles NC(=Nc1nc(CSCCC#N)cs1)N
InChI
InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N5S2
Molecular Weight 241.05
AlogP 1.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 98.58
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 76823-93-3
NORMAN SUSDAT
FDA SRS Q26WGP9NWR
PubChem 5075259
ChemSpider 4251865.0