(4-phenylphenyl)thiourea

• ChemBase ID: 280264
• Molecular Formular: C13H12N2S
• Molecular Mass: 228.31278
• Monoisotopic Mass: 228.07211939
• SMILES: C(=S)(Nc1ccc(c2ccccc2)cc1)N
• Canonical SMILES: NC(=S)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H12N2S/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)
• InChIKey: ZBLBLYUALCIFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylphenyl)thiourea
• IUPAC Traditional name: urea, 1-(4-biphenylyl)-2-thio-
• Synonyms: N-1,1'-biphenyl-4-ylthiourea

Database IDs

• MDL Number: MFCD00614307
• PubChem SID: 180665795
• PubChem CID: 3034308

CALCULATED PROPERTIES

• Acid pKa: 9.617886
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.4144742
• LogD (pH = 7.4): 3.412015
• Log P: 3.4145055
• Molar Refractivity: 72.7248 cm^3
• Polarizability: 28.972206 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%