(3,5-difluorophenyl)thiourea

• ChemBase ID: 93811
• Molecular Formular: C7H6F2N2S
• Molecular Mass: 188.1977464
• Monoisotopic Mass: 188.02197564
• SMILES: N(c1cc(cc(c1)F)F)C(=S)N
• Canonical SMILES: NC(=S)Nc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H6F2N2S/c8-4-1-5(9)3-6(2-4)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: HDQWFHUGMKRYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluorophenyl)thiourea
• IUPAC Traditional name: 3,5-difluorophenylthiourea
• Synonyms: 1-(3,5-Difluorophenyl)-2-thiourea; (3,5-difluorophenyl)thiourea

Database IDs

• MDL Number: MFCD07368707
• PubChem SID: 162080476
• PubChem CID: 2783293

CALCULATED PROPERTIES

• Acid pKa: 9.148226
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0525913
• LogD (pH = 7.4): 2.0453842
• Log P: 2.052684
• Molar Refractivity: 48.0214 cm^3
• Polarizability: 17.258257 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C; 149 - 151°C
• Hydrophobicity(logP): 1.362

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%