1-benzoyl-3-phenylthiourea

• ChemBase ID: 52036
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: N(C(=S)Nc1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: S=C(NC(=O)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C14H12N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18)
• InChIKey: GVHZQIIMGRLFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-phenylthiourea; 3-benzoyl-1-phenylthiourea
• IUPAC Traditional name: 1-benzoyl-3-phenylthiourea; 3-benzoyl-1-phenylthiourea
• Synonyms: 1-Benzoyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 4921-82-8
• MDL Number: MFCD00022118
• PubChem SID: 162056799
• PubChem CID: 728148

CALCULATED PROPERTIES

• Acid pKa: 5.5501924
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3506117
• LogD (pH = 7.4): 2.409611
• Log P: 3.610063
• Molar Refractivity: 77.825 cm^3
• Polarizability: 29.183657 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%