Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20197002

Structure

InChI Key XRKGCGRPZUUQRR-UHFFFAOYSA-N
Smiles CSc1cc(Cc2ccc(N)c(SC)c2)ccc1N
InChI
InChI=1S/C15H18N2S2/c1-18-14-8-10(3-5-12(14)16)7-11-4-6-13(17)15(9-11)19-2/h3-6,8-9H,7,16-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18N2S2
Molecular Weight 290.09
AlogP 3.89
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 52.04
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 47003-30-5
NORMAN SUSDAT
PubChem 6452074
ChemSpider 4954516.0