6-(5'-CHLORO-2'-PHENYL-1H-INDOL-3'-YL)-2-4-DITHIOXO-1,2,3,4,-TETRAHYDROPYRIMIDIN-5-CARBONITRILE

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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 IZYRWGVNFVHCBZ-UHFFFAOYSA-N
Smiles Clc1ccc2[nH]c(c3ccccc3)c(C4=C(C#N)C(=S)NC(=S)N4)c2c1
InChI
InChI=1S/C19H11ClN4S2/c20-11-6-7-14-12(8-11)15(16(22-14)10-4-2-1-3-5-10)17-13(9-21)18(25)24-19(26)23-17/h1-8,22H,(H2,23,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H11ClN4S2
Molecular Weight 394.9
AlogP 5.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 127.82
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2259897
PubChem 76319215
CONTENTS