Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069873

Structure

InChI Key YVYGGPFQLVAPMM-UHFFFAOYSA-N
Smiles CCNc1cc(NC(=O)C)c(cc1C)N=Nc1nnc(SCC)s1
InChI
InChI=1S/C15H20N6OS2/c1-5-16-11-8-12(17-10(4)22)13(7-9(11)3)18-19-14-20-21-15(24-14)23-6-2/h7-8,16H,5-6H2,1-4H3,(H,17,22)/b19-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20N6O1S2
Molecular Weight 364.11
AlogP 5.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 95.12
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 63467-24-3
NORMAN SUSDAT
PubChem 113255
ChemSpider 101502.0