diphenyl (1-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}ethyl)phosphonate

• ChemBase ID: 96302
• Molecular Formular: C21H19ClFN2O3PS
• Molecular Mass: 464.8773242
• Monoisotopic Mass: 464.05265601
• SMILES: P(=O)(C(NC(=S)Nc1ccc(c(c1)Cl)F)C)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H19ClFN2O3PS/c1-15(24-21(30)25-16-12-13-20(23)19(22)14-16)29(26,27-17-8-4-2-5-9-17)28-18-10-6-3-7-11-18/h2-15H,1H3,(H2,24,25,30)
• InChIKey: BQXDTODOXXDGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl (1-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}ethyl)phosphonate
• IUPAC Traditional name: diphenyl 1-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}ethylphosphonate
• Synonyms: diphenyl (1-{[(3-chloro-4-fluoroanilino)carbothioyl]amino}ethyl)phosphonate

Database IDs

• MDL Number: MFCD00204194
• PubChem SID: 162082951
• PubChem CID: 2781280

CALCULATED PROPERTIES

• Acid pKa: 9.194006
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 6.206929
• LogD (pH = 7.4): 6.2003326
• Log P: 6.2070155
• Molar Refractivity: 121.3519 cm^3
• Polarizability: 46.939213 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false