1-(2,6-dichloropyridine-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 95248
• Molecular Formular: C14H8Cl2F3N3OS
• Molecular Mass: 394.1990296
• Monoisotopic Mass: 392.97172291
• SMILES: N(C(=S)Nc1cccc(c1)C(F)(F)F)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: S=C(NC(=O)c1cc(Cl)nc(c1)Cl)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3N3OS/c15-10-4-7(5-11(16)21-10)12(23)22-13(24)20-9-3-1-2-8(6-9)14(17,18)19/h1-6H,(H2,20,22,23,24)
• InChIKey: STLKPXBHYVLROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935096
• PubChem SID: 162081898
• PubChem CID: 2779450

CALCULATED PROPERTIES

• Acid pKa: 5.428226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6028204
• LogD (pH = 7.4): 3.695464
• Log P: 4.9186826
• Molar Refractivity: 93.374 cm^3
• Polarizability: 33.395588 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true