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

Structure

InChI Key SORSDDPFXXJCHX-UHFFFAOYSA-N
Smiles O=C1C(SC(=C2C(=O)N(C(=S)N2CC)C)N1CC=C)=C3C=CC=CN3C
InChI
InChI=1/C18H20N4O2S2/c1-5-10-22-16(24)14(12-9-7-8-11-19(12)3)26-17(22)13-15(23)20(4)18(25)21(13)6-2/h5,7-9,11H,1,6,10H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N4O2S2
Molecular Weight 388.1
AlogP 0.41
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 48.79
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 67847-13-6
NORMAN SUSDAT
PubChem 3017797