Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066881

Structure

InChI Key VXTRKKVTLJDOET-UHFFFAOYSA-N
Smiles CCN1C(=S)S/C(=C/C=c/2ccc3c(cccc3)n2CC)/C1=O
InChI
InChI=1S/C18H18N2OS2/c1-3-19-14(10-9-13-7-5-6-8-15(13)19)11-12-16-17(21)20(4-2)18(22)23-16/h5-12H,3-4H2,1-2H3/b14-11+,16-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O1S2
Molecular Weight 342.09
AlogP 4.19
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 23.55
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 23350-56-3
NORMAN SUSDAT
PubChem 90907
ChemSpider 82088.0