3-benzoyl-1-(3-fluorophenyl)thiourea

• ChemBase ID: 93770
• Molecular Formular: C14H11FN2OS
• Molecular Mass: 274.3133432
• Monoisotopic Mass: 274.0576122
• SMILES: N(C(=O)c1ccccc1)C(=S)Nc1cccc(c1)F
• Canonical SMILES: S=C(NC(=O)c1ccccc1)Nc1cccc(c1)F
• InChI: InChI=1S/C14H11FN2OS/c15-11-7-4-8-12(9-11)16-14(19)17-13(18)10-5-2-1-3-6-10/h1-9H,(H2,16,17,18,19)
• InChIKey: GUNHMPKARKINRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-(3-fluorophenyl)thiourea
• IUPAC Traditional name: 3-benzoyl-1-(3-fluorophenyl)thiourea
• Synonyms: 1-Benzoyl-3-(3-fluorophenyl)thiourea

Database IDs

• MDL Number: MFCD01023683
• PubChem SID: 162080436
• PubChem CID: 872897

CALCULATED PROPERTIES

• Acid pKa: 5.364344
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.405696
• LogD (pH = 7.4): 2.519729
• Log P: 3.752765
• Molar Refractivity: 78.0414 cm^3
• Polarizability: 28.815746 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: Irritant