Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JDEDKIWFFZJHEO-UHFFFAOYSA-N
Smiles Cc1nnsc1c2oc(nn2)c3snnc3C
InChI
InChI=1S/C8H6N6OS2/c1-3-5(16-13-9-3)7-11-12-8(15-7)6-4(2)10-14-17-6/h1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6N6OS2
Molecular Weight 266.3
AlogP 1.29
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 146.95
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2252544
PubChem 44128243