1-[(4-methylphenyl)methyl]-3-phenylthiourea

• ChemBase ID: 264112
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: C(=S)(Nc1ccccc1)NCc1ccc(cc1)C
• Canonical SMILES: S=C(Nc1ccccc1)NCc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2S/c1-12-7-9-13(10-8-12)11-16-15(18)17-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,16,17,18)
• InChIKey: YDKMUNICSUMECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-3-phenylthiourea
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-3-phenylthiourea
• Synonyms: 1-[(4-methylphenyl)methyl]-3-phenylthiourea

Database IDs

• MDL Number: MFCD00033390
• PubChem SID: 164320022
• PubChem CID: 3293177

CALCULATED PROPERTIES

• Acid pKa: 9.497155
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.2288094
• LogD (pH = 7.4): 4.225565
• Log P: 4.228851
• Molar Refractivity: 82.1391 cm^3
• Polarizability: 31.147455 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%