O,O'-DI-N-PROPYLPHENYL[3-((S)-1-PHENYLETHYL)THIOUREIDO]METHYLPHOSPHONATE

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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 QYXVWIAFKLNWEB-YMXDCFFPSA-N
Smiles CCCOP(=O)(OCCC)C(NC(=S)N[C@@H](C)c1ccccc1)c2ccccc2
InChI
InChI=1S/C22H31N2O3PS/c1-4-16-26-28(25,27-17-5-2)21(20-14-10-7-11-15-20)24-22(29)23-18(3)19-12-8-6-9-13-19/h6-15,18,21H,4-5,16-17H2,1-3H3,(H2,23,24,29)/t18-,21?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H31N2O3PS
Molecular Weight 434.53
AlogP 5.46
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 101.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2229215
PubChem 25223661
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