diphenyl (1-{[(2-phenylethyl)carbamothioyl]amino}ethyl)phosphonate

• ChemBase ID: 84143
• Molecular Formular: C23H25N2O3PS
• Molecular Mass: 440.494961
• Monoisotopic Mass: 440.1323503
• SMILES: P(=O)(C(NC(=S)NCCc1ccccc1)C)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)NCCc1ccccc1
• InChI: InChI=1S/C23H25N2O3PS/c1-19(25-23(30)24-18-17-20-11-5-2-6-12-20)29(26,27-21-13-7-3-8-14-21)28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H2,24,25,30)
• InChIKey: DKLKYCAQHYHOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl (1-{[(2-phenylethyl)carbamothioyl]amino}ethyl)phosphonate
• IUPAC Traditional name: diphenyl 1-{[(2-phenylethyl)carbamothioyl]amino}ethylphosphonate
• Synonyms: diphenyl (1-{[(phenethylamino)carbothioyl]amino}ethyl)phosphonate

Database IDs

• MDL Number: MFCD00662298
• PubChem SID: 162071259
• PubChem CID: 2781520

CALCULATED PROPERTIES

• Acid pKa: 11.82021
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.449509
• LogD (pH = 7.4): 5.449493
• Log P: 5.449515
• Molar Refractivity: 124.1399 cm^3
• Polarizability: 49.054653 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false