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

Structure

InChI Key OPIGMRDAPFQALU-UHFFFAOYSA-N
Smiles CC(C)c1sc(N[S](=O)(=O)c2ccc(N)cc2)nn1
InChI
InChI=1S/C11H14N4O2S2/c1-7(2)10-13-14-11(18-10)15-19(16,17)9-5-3-8(12)4-6-9/h3-7H,12H2,1-2H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N4O2S2
Molecular Weight 298.06
AlogP 2.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 97.97
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 80-34-2
NORMAN SUSDAT