(3,4-difluorophenyl)thiourea

• ChemBase ID: 282634
• Molecular Formular: C7H6F2N2S
• Molecular Mass: 188.1977464
• Monoisotopic Mass: 188.02197564
• SMILES: C(=S)(Nc1cc(c(cc1)F)F)N
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H6F2N2S/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
• InChIKey: ZVSHKASHVBNWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluorophenyl)thiourea
• IUPAC Traditional name: 3,4-difluorophenylthiourea
• Synonyms: N-(3,4-difluorophenyl)thiourea

Database IDs

• MDL Number: MFCD00175139
• PubChem SID: 180668165
• PubChem CID: 2731222

CALCULATED PROPERTIES

• Acid pKa: 9.273294
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0526145
• LogD (pH = 7.4): 2.0471983
• Log P: 2.052684
• Molar Refractivity: 48.0214 cm^3
• Polarizability: 17.255938 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%