1-benzoyl-3-[4-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 93771
• Molecular Formular: C15H11F3N2OS
• Molecular Mass: 324.3208496
• Monoisotopic Mass: 324.05441864
• SMILES: N(C(=S)Nc1ccc(cc1)C(F)(F)F)C(=O)c1ccccc1
• Canonical SMILES: S=C(Nc1ccc(cc1)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H11F3N2OS/c16-15(17,18)11-6-8-12(9-7-11)19-14(22)20-13(21)10-4-2-1-3-5-10/h1-9H,(H2,19,20,21,22)
• InChIKey: NCVFSEWBZJRTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-[4-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 1-benzoyl-3-[4-(trifluoromethyl)phenyl]thiourea
• Synonyms: 1-Benzoyl-3-[4-(trifluoromethyl)phenyl]thiourea

Database IDs

• MDL Number: MFCD00588815
• PubChem SID: 162080437
• PubChem CID: 702382

CALCULATED PROPERTIES

• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.4990516
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.2059526
• LogD (pH = 7.4): 3.2773604
• Log P: 4.487911
• Molar Refractivity: 83.7987 cm^3
• Polarizability: 30.178015 Å^3

PROPERTIES

Physical Property

• Melting Point: 131-133.5°C

Safety Information

• Storage Warning: Irritant