N-(2,6-dibromo-4-fluorophenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 95970
• Molecular Formular: C19H13Br2FNOPS
• Molecular Mass: 513.1577842
• Monoisotopic Mass: 510.88062389
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1Br)F)Br
• Canonical SMILES: Fc1cc(Br)c(c(c1)Br)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H13Br2FNOPS/c20-16-11-13(22)12-17(21)18(16)23-19(26)25(24,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H,(H,23,26)
• InChIKey: BMOXCUUHXOSLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dibromo-4-fluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(2,6-dibromo-4-fluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(2,6-dibromo-4-fluorophenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239071
• PubChem SID: 162082619
• PubChem CID: 2780735

CALCULATED PROPERTIES

• Acid pKa: 5.099695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.895738
• LogD (pH = 7.4): 5.87717
• Log P: 7.416
• Molar Refractivity: 116.5421 cm^3
• Polarizability: 44.58742 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false