Product Name

  • Name

    1-BENZYL-3-PHENETHYL-2-THIOUREA

  • EINECS
  • CAS No. 35653-54-4
  • Article Data5
  • CAS DataBase
  • Density 1.133 g/cm3
  • Solubility
  • Melting Point 116-117 °C
  • Formula C16H18N2S
  • Boiling Point 419.7 °C at 760 mmHg
  • Molecular Weight 270.398
  • Flash Point 207.7 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 35653-54-4 (1-BENZYL-3-PHENETHYL-2-THIOUREA)
  • Hazard Symbols
  • Synonyms 1-Benzyl-3-phenethyl-2-thiourea;
  • PSA 56.15000
  • LogP 3.67520

Thiourea,N-(2-phenylethyl)-N'-(phenylmethyl)- Specification

The Thiourea,N-(2-phenylethyl)-N'-(phenylmethyl)-, with the CAS registry number of 35653-54-4, is also known as 1-Benzyl-3-phenethyl-2-thiourea. Its molecular formula is C16H18N2S and molecular weight is 270.39. What's more, its IUPAC name is 1-Benzyl-3-(2-phenylethyl)thiourea.

Physical properties about the Thiourea,N-(2-phenylethyl)-N'-(phenylmethyl)- are: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.54; (4)ACD/LogD (pH 7.4): 3.54; (5)ACD/BCF (pH 5.5): 289.87; (6)ACD/BCF (pH 7.4): 289.88; (7)ACD/KOC (pH 5.5): 2013.95; (8)ACD/KOC (pH 7.4): 2013.99; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 84.03 cm3; (15)Molar Volume: 238.5 cm3; (16)Surface Tension: 51.1 dyne/cm; (17)Density: 1.133 g/cm3; (18)Flash Point: 207.7 °C; (19)Enthalpy of Vaporization: 67.35 kJ/mol; (20)Boiling Point: 419.7 °C at 760 mmHg; (21)Vapour Pressure: 2.97E-07 mmHg at 25 °C.

Preparation: this chemical can be obtained by Phenethylamine and Isothiocyanatomethyl-benzene. The reaction needs solvent Ethanol. The reaction time is 1 h. The yield is about 82 %.

The Thiourea,N-(2-phenylethyl)-N'-(phenylmethyl)- can be obtained by Phenethylamine and Isothiocyanatomethyl-benzene

Uses: it is used to produce other chemicals. For example, it is used to produce C24H21N3O2S*BrH. Meanwhile, it needs solvent Ethanol. The reaction time is 4 h. The yield is about 87 %.

The Thiourea,N-(2-phenylethyl)-N'-(phenylmethyl)- can react with 2-Bromo-1-(4-nitro-phenyl)-ethanone to get C24H21N3O2S*BrH

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(NCc1ccccc1)NCCc2ccccc2
(2) InChI: InChI=1/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)
(3) InChIKey: APEFIYZNULXWMO-UHFFFAOYAJ

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