3-(2-sulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 96027
• Molecular Formular: C14H11F3N2S2
• Molecular Mass: 328.3757496
• Monoisotopic Mass: 328.03157502
• SMILES: N(c1ccccc1S)C(=S)Nc1cccc(c1)C(F)(F)F
• Canonical SMILES: S=C(Nc1ccccc1S)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2S2/c15-14(16,17)9-4-3-5-10(8-9)18-13(21)19-11-6-1-2-7-12(11)20/h1-8,20H,(H2,18,19,21)
• InChIKey: AYFXLOXAPCWPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-sulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-(2-sulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]thiourea
• Synonyms: N-(2-mercaptophenyl)-N'-[3-(trifluoromethyl)phenyl]thiourea; N-(2-Thiophenyl)-N'-[3-(trifluoromethyl)phenyl]thiourea

Database IDs

• MDL Number: MFCD00831470
• PubChem SID: 162082676
• PubChem CID: 2780854

CALCULATED PROPERTIES

• Acid pKa: 5.603218
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 4.739235
• LogD (pH = 7.4): 3.6155086
• Log P: 4.9795804
• Molar Refractivity: 88.0272 cm^3
• Polarizability: 31.46776 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic