1-(2,6-dichloropyridine-4-carbonyl)-3-(4-fluorophenyl)thiourea

• ChemBase ID: 95247
• Molecular Formular: C13H8Cl2FN3OS
• Molecular Mass: 344.1915232
• Monoisotopic Mass: 342.97491647
• SMILES: N(C(=S)Nc1ccc(cc1)F)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: S=C(NC(=O)c1cc(Cl)nc(c1)Cl)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H8Cl2FN3OS/c14-10-5-7(6-11(15)18-10)12(20)19-13(21)17-9-3-1-8(16)2-4-9/h1-6H,(H2,17,19,20,21)
• InChIKey: LVPFGCQFHVOGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridine-4-carbonyl)-3-(4-fluorophenyl)thiourea
• IUPAC Traditional name: 1-(2,6-dichloropyridine-4-carbonyl)-3-(4-fluorophenyl)thiourea
• Synonyms: N-(2,6-dichloroisonicotinoyl)-N'-(4-fluorophenyl)thiourea

Database IDs

• MDL Number: MFCD01763550
• PubChem SID: 162081897
• PubChem CID: 2779448

CALCULATED PROPERTIES

• Acid pKa: 5.467129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8862302
• LogD (pH = 7.4): 2.9669886
• Log P: 4.183536
• Molar Refractivity: 87.6167 cm^3
• Polarizability: 31.902351 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true