diphenyl (1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)phosphonate

• ChemBase ID: 84142
• Molecular Formular: C21H20ClN2O3PS
• Molecular Mass: 446.886861
• Monoisotopic Mass: 446.06207782
• SMILES: P(=O)(C(NC(=S)Nc1ccc(cc1)Cl)C)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClN2O3PS/c1-16(23-21(29)24-18-14-12-17(22)13-15-18)28(25,26-19-8-4-2-5-9-19)27-20-10-6-3-7-11-20/h2-16H,1H3,(H2,23,24,29)
• InChIKey: JGWVBCLGDVDBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl (1-{[(4-chlorophenyl)carbamothioyl]amino}ethyl)phosphonate
• IUPAC Traditional name: diphenyl 1-{[(4-chlorophenyl)carbamothioyl]amino}ethylphosphonate
• Synonyms: diphenyl (1-{[(4-chloroanilino)carbothioyl]amino}ethyl)phosphonate

Database IDs

• MDL Number: MFCD00662297
• PubChem SID: 162071258
• PubChem CID: 2781518

CALCULATED PROPERTIES

• Acid pKa: 9.380822
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 6.059988
• LogD (pH = 7.4): 6.055685
• Log P: 6.060045
• Molar Refractivity: 121.1355 cm^3
• Polarizability: 47.22292 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false