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

Structure

InChI Key PYVHIVDMGYDSFX-UHFFFAOYSA-N
Smiles SN1N=C(N(C=2C=CC=CC2)C1)CSCC3=NN(S)CN3C=4C=CC=CC4
InChI
InChI=1/C18H20N6S3/c25-23-13-21(15-7-3-1-4-8-15)17(19-23)11-27-12-18-20-24(26)14-22(18)16-9-5-2-6-10-16/h1-10,25-26H,11-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N6S3
Molecular Weight 416.09
AlogP 3.6
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 37.68
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 27934-38-9
NORMAN SUSDAT
PubChem 20839062