1,3-dibenzylthiourea

• ChemBase ID: 301960
• Molecular Formular: C15H16N2S
• Molecular Mass: 256.36594
• Monoisotopic Mass: 256.10341952
• SMILES: c1ccc(cc1)CNC(=S)NCc1ccccc1
• Canonical SMILES: S=C(NCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)
• InChIKey: LQZPSWMMTICWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzylthiourea
• IUPAC Traditional name: 1,3-dibenzylthiourea
• Synonyms: N,N'-Dibenzylthiourea; N,N'-二苄基硫脲

Database IDs

• CAS Number: 1424-14-2
• EC Number: 215-837-9
• MDL Number: MFCD00022013
• Beilstein Number: 989212

CALCULATED PROPERTIES

• Acid pKa: 14.145615
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.4223342
• LogD (pH = 7.4): 3.422334
• Log P: 3.4223342
• Molar Refractivity: 80.1521 cm^3
• Polarizability: 31.230556 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F-P308+P313-P330-P501A

Product Information

• Purity: 98%