(2,4,6-trifluorophenyl)thiourea

• ChemBase ID: 52556
• Molecular Formular: C7H5F3N2S
• Molecular Mass: 206.1882096
• Monoisotopic Mass: 206.01255383
• SMILES: N(C(=S)N)c1c(cc(cc1F)F)F
• Canonical SMILES: NC(=S)Nc1c(F)cc(cc1F)F
• InChI: InChI=1S/C7H5F3N2S/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H,(H3,11,12,13)
• InChIKey: OGPVNYDSJLSSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trifluorophenyl)thiourea
• IUPAC Traditional name: 2,4,6-trifluorophenylthiourea
• Synonyms: 1-(2,4,6-Trifluorophenyl)-2-thiourea

Database IDs

• MDL Number: MFCD00041151
• PubChem SID: 162057319
• PubChem CID: 56832300

CALCULATED PROPERTIES

• Acid pKa: 8.983624
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.1952498
• LogD (pH = 7.4): 2.1847668
• Log P: 2.195386
• Molar Refractivity: 48.2378 cm^3
• Polarizability: 17.072268 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false