1-[(4-chlorophenyl)sulfanyl]-N-(2,6-dichloropyridin-4-yl)formamide

• ChemBase ID: 84287
• Molecular Formular: C12H7Cl3N2OS
• Molecular Mass: 333.62078
• Monoisotopic Mass: 331.93446689
• SMILES: n1c(cc(cc1Cl)NC(=O)Sc1ccc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C12H7Cl3N2OS/c13-7-1-3-9(4-2-7)19-12(18)16-8-5-10(14)17-11(15)6-8/h1-6H,(H,16,17,18)
• InChIKey: MNUMLKCKVWEGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)sulfanyl]-N-(2,6-dichloropyridin-4-yl)formamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)sulfanyl]-N-(2,6-dichloropyridin-4-yl)formamide
• Synonyms: 4-chlorophenyl [(2,6-dichloro-4-pyridyl)amino]methanethioate

Database IDs

• MDL Number: MFCD00125012
• PubChem SID: 162071403
• PubChem CID: 2781815

CALCULATED PROPERTIES

• Acid pKa: 13.966294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.997576
• LogD (pH = 7.4): 4.997576
• Log P: 4.997576
• Molar Refractivity: 83.1456 cm^3
• Polarizability: 30.960674 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true