Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70237765

Structure

InChI Key JCMKAZJKWVLFMY-UHFFFAOYSA-N
Smiles OC(=O)CNc1nc(=S)[nH]c(=S)[nH]1
InChI
InChI=1S/C5H6N4O2S2/c10-2(11)1-6-3-7-4(12)9-5(13)8-3/h1H2,(H,10,11)(H3,6,7,8,9,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6N4O2S2
Molecular Weight 217.99
AlogP -0.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 91.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 89482-27-9
NORMAN SUSDAT
PubChem 25090726
ChemSpider 21165335.0