diphenyl [(2-propoxyphenyl)({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)methyl]phosphonate

• ChemBase ID: 96303
• Molecular Formular: C30H28F3N2O4PS
• Molecular Mass: 600.5882906
• Monoisotopic Mass: 600.14594968
• SMILES: P(=O)(C(c1ccccc1OCCC)NC(=S)Nc1c(cccc1)C(F)(F)F)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: CCCOc1ccccc1C(P(=O)(Oc1ccccc1)Oc1ccccc1)NC(=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H28F3N2O4PS/c1-2-21-37-27-20-12-9-17-24(27)28(35-29(41)34-26-19-11-10-18-25(26)30(31,32)33)40(36,38-22-13-5-3-6-14-22)39-23-15-7-4-8-16-23/h3-20,28H,2,21H2,1H3,(H2,34,35,41)
• InChIKey: RZWGFKYOGXAAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl [(2-propoxyphenyl)({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)methyl]phosphonate
• IUPAC Traditional name: diphenyl (2-propoxyphenyl)({[2-(trifluoromethyl)phenyl]carbamothioyl}amino)methylphosphonate
• Synonyms: diphenyl [(2-propoxyphenyl)({[2-(trifluoromethyl)anilino]carbothioyl}amino)methyl]phosphonate

Database IDs

• MDL Number: MFCD00204195
• PubChem SID: 162082952
• PubChem CID: 2781281

CALCULATED PROPERTIES

• Acid pKa: 9.117645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.698909
• LogD (pH = 7.4): 8.691057
• Log P: 8.699013
• Molar Refractivity: 157.7386 cm^3
• Polarizability: 60.264236 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false