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Basic Information
CAS No.: 4493-32-7
Name: 1,3-dihydro-1-phenyl-2h-benzimidazole-2-thion
Article Data: 6
Molecular Structure:
Molecular Structure of 4493-32-7 (1,3-dihydro-1-phenyl-2h-benzimidazole-2-thion)
Formula: C13H10N2S
Molecular Weight: 226.302
Synonyms: 2-Benzimidazolethiol,1-phenyl- (6CI);2-Benzimidazolinethione, 1-phenyl- (7CI,8CI);1-Phenyl-1,3-dihydrobenzimidazole-2-thione;1-Phenyl-1H-benzimidazole-2-thiol;1-Phenyl-2-benzimidazolinethione;2-Mercapto-1-phenylbenzimidazole;
Density: 1.35 g/cm3
Melting Point: 303-304 °C
Boiling Point: 367.3 °C at 760 mmHg
Flash Point: 175.9 °C
PSA: 56.62000
LogP: 3.31420
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Specification

The 2H-Benzimidazole-2-thione, 1, 3-dihydro-1-phenyl-, with the CAS registry number of 4493-32-7, is also known as 1, 3-Dihydro-1-phenyl-2h-benzimidazole-2-thion. This chemical's molecular formula is C13H10N2S and molecular weight is 226.2969. What's more, its IUPAC name is 3-Phenyl-1H-benzimidazole-2-thione. This chemical's classification code is Drug/Therapeutic Agent.

Physical properties about 2H-Benzimidazole-2-thione, 1, 3-dihydro-1-phenyl- are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 11.16; (6)ACD/BCF (pH 7.4): 10.84; (7)ACD/KOC (pH 5.5): 41.63; (8)ACD/KOC (pH 7.4): 40.42; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.758; (14)Molar Refractivity: 68.68 cm3; (15)Molar Volume: 167.1 cm3; (16)Surface Tension: 72.2 dyne/cm; (17)Density: 1.35 g/cm3; (18)Flash Point: 175.9 °C; (19)Enthalpy of Vaporization: 61.38 kJ/mol; (20)Boiling Point: 367.3 °C at 760 mmHg; (21)Vapour Pressure: 1.38E-05 mmHg at 25 °C.

Preparation: this chemical is prepared by N1-phenyl-o-phenylenediamine. This reaction needs reagents CS2 and KOH. Meanwhile, it needs solvents Ethanol and H2O. The reaction time is 3 hours. The yield is about 78.7 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methylsulfanyl-1-phenyl-1H-benzoimidazole at ambient temperature. The reaction needs reagent 30 % NaOH and solvent Ethanol. The reaction time is 24 hours. The yield is about 90 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C2Nc1ccccc1N2c3ccccc3
(2) InChI: InChI=1/C13H10N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16)
(3) InChIKey: JKIGHOGKGARVAG-UHFFFAOYAX

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 16, Pg. 321, 1981.