4-(4-(4-AMINOPHENYL)-6-O-TOLYL-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANENITRILE

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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 UVFZQVVFQOATHT-UHFFFAOYSA-N
Smiles Cc1ccccc1C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N
InChI
InChI=1S/C21H22N4S/c1-15-6-2-3-7-18(15)20-14-19(16-8-10-17(23)11-9-16)24-21(25-20)26-13-5-4-12-22/h2-3,6-11,14,20H,4-5,13,23H2,1H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N4S
Molecular Weight 362.49
AlogP 3.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 99.5
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2237395
PubChem 76322663
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