1-benzyl-3-phenylthiourea

• ChemBase ID: 52044
• Molecular Formular: C14H14N2S
• Molecular Mass: 242.33936
• Monoisotopic Mass: 242.08776946
• SMILES: N(C(=S)Nc1ccccc1)Cc1ccccc1
• Canonical SMILES: S=C(Nc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C14H14N2S/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)
• InChIKey: NXCBDDGSOXJEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-phenylthiourea; 3-benzyl-1-phenylthiourea
• IUPAC Traditional name: 1-benzyl-3-phenylthiourea; 3-benzyl-1-phenylthiourea
• Synonyms: 1-Benzyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 726-25-0
• MDL Number: MFCD00022120
• PubChem SID: 162056807
• PubChem CID: 668300

CALCULATED PROPERTIES

• Acid pKa: 9.495147
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.7153869
• LogD (pH = 7.4): 3.712128
• Log P: 3.7154293
• Molar Refractivity: 77.0979 cm^3
• Polarizability: 29.381994 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%