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CAS No.: | 4921-82-8 |
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Name: | 1-BENZOYL-3-PHENYL-2-THIOUREA |
Article Data: | 64 |
Molecular Structure: | |
Formula: | C14H12N2OS |
Molecular Weight: | 256.328 |
Synonyms: | Urea,1-benzoyl-3-phenyl-2-thio- (7CI,8CI);1-Benzoyl-3-phenylthiocarbamide;1-Benzoyl-3-phenylthiourea;1-Phenyl-3-benzoylthiocarbamide;N-Benzoyl-N'-phenylthiourea;N-Phenyl-N'-benzoylthiourea;NSC 5817;N'-Phenyl-N-benzoylthiourea; |
Density: | 1.29 g/cm3 |
Melting Point: | 159 °C |
PSA: | 73.22000 |
LogP: | 3.27730 |
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This chemical is called Benzamide, N-[(phenylamino)thioxomethyl]-, and its systematic name is N-(phenylcarbamothioyl)benzamide. With the molecular formula of C14H12N2OS, its molecular weight is 256.32. The CAS registry number of this chemical is 4921-82-8.
Other characteristics of the Benzamide, N-[(phenylamino)thioxomethyl]- can be summarised as followings: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 81.14; (6)ACD/BCF (pH 7.4): 80.22; (7)ACD/KOC (pH 5.5): 809.52; (8)ACD/KOC (pH 7.4): 800.3; (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: 1.695; (14)Molar Refractivity: 76.34 cm3; (15)Molar Volume: 198.6 cm3; (16)Polarizability: 30.26×10-24cm3; (17)Surface Tension: 63.7 dyne/cm; (18)Density: 1.29 g/cm3.
Production method of this chemical: The Benzamide, N-[(phenylamino)thioxomethyl]- could be obtained by the reactants of aniline and benzoyl isothiocyanate. This reaction needs the solvent of acetone. The yield is 97 %. In addition, this reaction should be taken for 30 minutes. The other condition is heating.
Uses of this chemical: The N-(phenyl-thiocarbamoyl)-thiobenzamide could be obtained by the reactant of Benzamide, N-[(phenylamino)thioxomethyl]-. This reaction needs the reagent of P2S5, and the solvent of pyridine. The yield is 55 %. This reaction should be taken for 10 minutes. The other condition is heating.
You can still convert the following datas into molecular structure:
1.SMILES: S=C(Nc1ccccc1)NC(=O)c2ccccc2
2.InChI: InChI=1/C14H12N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18)
3.InChIKey: GVHZQIIMGRLFMX-UHFFFAOYAM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | National Technical Information Service. Vol. AD277-689, | |
mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03316, |