(3-fluoro-4-methylphenyl)thiourea

• ChemBase ID: 250557
• Molecular Formular: C8H9FN2S
• Molecular Mass: 184.2338632
• Monoisotopic Mass: 184.04704752
• SMILES: C(=S)(Nc1cc(c(cc1)C)F)N
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H9FN2S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: RMSNWOXIGGJJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methylphenyl)thiourea
• IUPAC Traditional name: 3-fluoro-4-methylphenylthiourea
• Synonyms: N-(3-fluoro-4-methylphenyl)thiourea

Database IDs

• MDL Number: MFCD07352304
• PubChem SID: 164306467
• PubChem CID: 7131234

CALCULATED PROPERTIES

• Acid pKa: 9.3722515
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.4233482
• LogD (pH = 7.4): 2.4190292
• Log P: 2.4234035
• Molar Refractivity: 52.8462 cm^3
• Polarizability: 19.288975 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%