Name: 1-BENZYL-3-PHENYL-2-THIOUREA
SKU: 726-25-0

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Basic Information

Molecular Structure:
CAS No.:	726-25-0
Name:	1-BENZYL-3-PHENYL-2-THIOUREA
Article Data:	43

Formula:	C₁₄H₁₄N₂S
Molecular Weight:	242.345
Synonyms:	Urea,1-benzyl-3-phenyl-2-thio- (6CI,7CI,8CI);1-Benzyl-3-phenyl-2-thiourea;1-Benzyl-3-phenylthiourea;31B 4;N-Benzyl-N'-phenylthiourea;N-Phenyl-N'-benzylthiourea;NSC 25017;
Density:	1.212 g/cm³
Melting Point:	156-158 °C
Boiling Point:	377.7 °C at 760 mmHg
Flash Point:	182.2 °C
Appearance:	white solid
PSA:	56.15000
LogP:	3.63710

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Specification

This chemical is called Thiourea, N-phenyl-N'-(phenylmethyl)-, and its systematic name is 1-Benzyl-3-phenylthiourea. With the molecular formula of C₁₄H₁₄N₂S, its molecular weight is 242.34. The CAS registry number of this chemical is 726-25-0.

Other characteristics of the Thiourea, N-phenyl-N'-(phenylmethyl)- can be summarised as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 62.45; (6)ACD/BCF (pH 7.4): 62.45; (7)ACD/KOC (pH 5.5): 671.21; (8)ACD/KOC (pH 7.4): 671.2; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.57 Å²; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 75.86 cm³; (15)Molar Volume: 199.9 cm³; (16)Polarizability: 30.07×10^-24cm³; (17)Surface Tension: 58.3 dyne/cm; (18)Density: 1.212 g/cm³; (19)Flash Point: 182.2 °C; (20)Enthalpy of Vaporization: 62.55 kJ/mol; (21)Boiling Point: 377.7 °C at 760 mmHg; (22)Vapour Pressure: 6.61E-06 mmHg at 25°C.

Production method of this chemical: The Thiourea, N-phenyl-N'-(phenylmethyl)- could be obtained by the reactants of isothiocyanatobenzene and benzylamine. This reaction needs the solvent of CH₂Cl₂. In addition, this reaction should be taken for 2 hours at the ambient temperature.

Uses of this chemical: The 2,3,5,6-tetrahydro-2-thioxopyrimidin-4(1H)-one could be obtained by the reactants of chloro-πvaloyl chloride and Thiourea, N-phenyl-N'-(phenylmethyl)-. This reaction needs the reagent of 5percent NaOH, and the solvent of CH₂Cl₂. The yield is 51 %. This reaction should be taken for 12 hours at the ambient temperature.

You can still convert the following datas into molecular structure:
1.SMILES: S=C(Nc1ccccc1)NCc2ccccc2
2.InChI: InChI=1/C14H14N2S/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)
3.InChIKey: NXCBDDGSOXJEFZ-UHFFFAOYAQ