3-amino-1-(diphenylmethyl)thiourea

• ChemBase ID: 52034
• Molecular Formular: C14H15N3S
• Molecular Mass: 257.354
• Monoisotopic Mass: 257.0986685
• SMILES: NNC(=S)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: NNC(=S)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H15N3S/c15-17-14(18)16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H2,16,17,18)
• InChIKey: BPZRVDYOCCVVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(diphenylmethyl)thiourea
• IUPAC Traditional name: 3-amino-1-(diphenylmethyl)thiourea
• Synonyms: 4-Benzhydryl-3-thiosemicarbazide

Database IDs

• CAS Number: 21198-25-4
• MDL Number: MFCD00060586
• PubChem SID: 162056797
• PubChem CID: 2735442

CALCULATED PROPERTIES

• Acid pKa: 13.68985
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.9523811
• LogD (pH = 7.4): 2.9618273
• Log P: 2.9619493
• Molar Refractivity: 79.4097 cm^3
• Polarizability: 30.79545 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false