N-(4-chloro-2,5-dimethoxyphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 80873
• Molecular Formular: C21H19ClNO3PS
• Molecular Mass: 431.872221
• Monoisotopic Mass: 431.05117878
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(c(c1)OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=S)P(=O)(c1ccccc1)c1ccccc1)OC
• InChI: InChI=1S/C21H19ClNO3PS/c1-25-19-14-18(20(26-2)13-17(19)22)23-21(28)27(24,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,23,28)
• InChIKey: YXUHUTIVTWVWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2,5-dimethoxyphenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(4-chloro-2,5-dimethoxyphenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(4-chloro-2,5-dimethoxyphenyl)(oxo)diphenylphosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118720
• PubChem SID: 162067992
• PubChem CID: 2776696

CALCULATED PROPERTIES

• Acid pKa: 6.880087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6882014
• LogD (pH = 7.4): 5.1042347
• Log P: 5.7055
• Molar Refractivity: 118.8113 cm^3
• Polarizability: 46.26691 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false