3-benzyl-1-(2-phenylethyl)thiourea

• ChemBase ID: 52043
• Molecular Formular: C16H18N2S
• Molecular Mass: 270.39252
• Monoisotopic Mass: 270.11906959
• SMILES: N(C(=S)NCCc1ccccc1)Cc1ccccc1
• Canonical SMILES: S=C(NCc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C16H18N2S/c19-16(18-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H2,17,18,19)
• InChIKey: APEFIYZNULXWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(2-phenylethyl)thiourea; 1-benzyl-3-(2-phenylethyl)thiourea
• IUPAC Traditional name: 3-benzyl-1-(2-phenylethyl)thiourea; 1-benzyl-3-(2-phenylethyl)thiourea
• Synonyms: 1-Benzyl-3-phenethyl-2-thiourea

Database IDs

• CAS Number: 35653-54-4
• MDL Number: MFCD00060360
• PubChem SID: 162056806
• PubChem CID: 2735506

CALCULATED PROPERTIES

• Acid pKa: 12.270223
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.7109923
• LogD (pH = 7.4): 3.7109866
• Log P: 3.7109952
• Molar Refractivity: 84.9071 cm^3
• Polarizability: 33.07962 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%