1-(4-chlorobenzoyl)-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea

• ChemBase ID: 61862
• Molecular Formular: C14H9ClF3N3OS
• Molecular Mass: 359.7539696
• Monoisotopic Mass: 359.01069526
• SMILES: C(=S)(NC(=O)c1ccc(cc1)Cl)Nc1ncc(C(F)(F)F)cc1
• Canonical SMILES: S=C(NC(=O)c1ccc(cc1)Cl)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3N3OS/c15-10-4-1-8(2-5-10)12(22)21-13(23)20-11-6-3-9(7-19-11)14(16,17)18/h1-7H,(H2,19,20,21,22,23)
• InChIKey: PUCLMEDXRLOLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzoyl)-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea
• IUPAC Traditional name: 1-(4-chlorobenzoyl)-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea
• Synonyms: 1-[(4-chlorophenyl)carbonyl]-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea; 1-[(4-Chlorophenyl)carbonyl]-3-[5-(trifluoromethyl)-pyridin-2-yl]thiourea

Database IDs

• MDL Number: MFCD20921588
• PubChem SID: 162027601
• PubChem CID: 66545184

CALCULATED PROPERTIES

• Acid pKa: 6.95255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.450058
• LogD (pH = 7.4): 3.943518
• Log P: 4.4687414
• Molar Refractivity: 86.7601 cm^3
• Polarizability: 31.307386 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%