(3,4,5-trifluorophenyl)thiourea

• ChemBase ID: 93810
• Molecular Formular: C7H5F3N2S
• Molecular Mass: 206.1882096
• Monoisotopic Mass: 206.01255383
• SMILES: Fc1c(c(cc(c1)NC(=S)N)F)F
• Canonical SMILES: NC(=S)Nc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H5F3N2S/c8-4-1-3(12-7(11)13)2-5(9)6(4)10/h1-2H,(H3,11,12,13)
• InChIKey: PNGMYMPMZIKWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-trifluorophenyl)thiourea
• IUPAC Traditional name: 3,4,5-trifluorophenylthiourea
• Synonyms: 3,4,5-Trifluorophenylthiourea

Database IDs

• MDL Number: MFCD07368706
• PubChem SID: 162080475
• PubChem CID: 2783292

CALCULATED PROPERTIES

• Log P: 2.195386
• Molar Refractivity: 48.2378 cm^3
• Polarizability: 17.067095 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.090573
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.1952798
• LogD (pH = 7.4): 2.1870606

PROPERTIES

Safety Information

• Storage Warning: Toxic