Urea, 1-benzoyl-2-thio-3-p-tolyl- supplier

Name
N-benzoyl-N'-(4-methylphenyl)thiourea
EINECS
CAS No. 6281-61-4
Article Data35
CAS DataBase
Density 1.258 g/cm³
Solubility
Melting Point
Formula C₁₅H₁₄N₂OS
Boiling Point
Molecular Weight 270.355
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Benzoyl-3-p-tolyl-thiourea;
PSA 73.22000
LogP 3.58570

Urea, 1-benzoyl-2-thio-3-p-tolyl- Specification

The Urea, 1-benzoyl-2-thio-3-p-tolyl-, with the CAS registry number of 6281-61-4, is also known as 1-Benzoyl-3-p-tolyl-thiourea. Its molecular formula is C₁₅H₁₄N₂OS and molecular weight is 270.349460. What's more, its IUPAC name is N-[(4-Methylphenyl)carbamothioyl]benzamide.

Physical properties about the Urea, 1-benzoyl-2-thio-3-p-tolyl- are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 3.27; (5)ACD/BCF (pH 5.5): 181.5; (6)ACD/BCF (pH 7.4): 179.03; (7)ACD/KOC (pH 5.5): 1440.45; (8)ACD/KOC (pH 7.4): 1420.79; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.64 Å²; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 81.17 cm³; (15)Molar Volume: 214.8 cm³; (16)Surface Tension: 60.3 dyne/cm; (17)Density: 1.258 g/cm³.

Preparation: this chemical can be obtained by 4-Methyl-aniline and Benzoyl isothiocyanate. The reaction needs solvent Benzene. The yield is about 88 %.

The Urea, 1-benzoyl-2-thio-3-p-tolyl- can be obtained by 4-Methyl-aniline and Benzoyl isothiocyanate

Uses: it is used to produce other chemicals. For example, it is used to produce p-Tolyl-thiourea. This reaction needs reagent NaOH. The reaction temperature is100 °C. The yield is about 84 %.

The Urea, 1-benzoyl-2-thio-3-p-tolyl- is used to produce p-Tolyl-thiourea.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C(Nc1ccc(cc1)C)NC(=O)c2ccccc2
(2) InChI: InChI=1/C15H14N2OS/c1-11-7-9-13(10-8-11)16-15(19)17-14(18)12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,18,19)
(3) InChIKey: KZULWIHHNWYETK-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,

Product Name

N-benzoyl-N'-(4-methylphenyl)thiourea

Urea, 1-benzoyl-2-thio-3-p-tolyl- Specification

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