(diphenylmethyl)thiourea

• ChemBase ID: 52035
• Molecular Formular: C14H14N2S
• Molecular Mass: 242.33936
• Monoisotopic Mass: 242.08776946
• SMILES: N(C(=S)N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=S)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H14N2S/c15-14(17)16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H3,15,16,17)
• InChIKey: ORTDRGIAWHXESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylmethyl)thiourea
• IUPAC Traditional name: diphenylmethylthiourea
• Synonyms: 1-Benzhydryl-2-thiourea

Database IDs

• CAS Number: 92192-94-4
• MDL Number: MFCD00060461
• PubChem SID: 162056798
• PubChem CID: 2735443

CALCULATED PROPERTIES

• Acid pKa: 12.797357
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.2584236
• LogD (pH = 7.4): 3.258422
• Log P: 3.258425
• Molar Refractivity: 74.9256 cm^3
• Polarizability: 29.38058 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false