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7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione (4547-02-8)

Identification
Name:7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
Synonyms:Benzp-dinitride-thio-ketone
CAS:4547-02-8
Molecular Formula: C15H11ClN2S
Molecular Weight: 286.78
InChI: InChI=1/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
Molecular Structure: (C15H11ClN2S) Benzp-dinitride-thio-ketone
Properties
Density:1.32 g/cm3
Refractive index:1.684?
Appearance:light yellow crystal
Specification:

The IUPAC name of Benzp-dinitride-thio-ketone is 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione. With the CAS registry number 4547-02-8, it is also named as 2H-1,4-Benzodiazepine-2-thione, 7-chloro-1,3-dihydro-5-phenyl-. Besides, it is light yellow crystal. In addition, its molecular formula is C15H11ClN2S and molecular weight is 286.78.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 439.02; (6)ACD/BCF (pH 7.4): 437.02; (7)ACD/KOC (pH 5.5): 2710.71; (8)ACD/KOC (pH 7.4): 2698.35; (9)H bond acceptors: 2; (10)H bond donors: 1; (11)Freely Rotating Bonds: 1; (12)Index of Refraction: 1.684; (13)Molar Refractivity: 82.06 cm3; (14)Molar Volume: 215.9 cm3; (15)Surface Tension: 47.2 dyne/cm; (16)Density: 1.32 g/cm3; (17)Flash Point: 201.1 °C; (18)Melting Point: 248-250 °C; (19)Enthalpy of Vaporization: 66.09 kJ/mol; (20)Boiling Point: 408.9 °C at 760 mmHg; (21)Vapour Pressure: 6.79E-07 mmHg at 25 °C.

Preparation of Benzp-dinitride-thio-ketone: you can put 5-Chloro-2-[(chloroacetyl)amino]benzophenone to react with Hexamethylenetetramine under alkaline condition. And you would get 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-ketone. Then put it to react with Phosphorus pentasulfide under the protection of nitrogen. And you will get the product.

Uses of Benzp-dinitride-thio-ketone: this chemical is used as intermediate of hypnotics Alprazolam. Moreover, it can react with N-Methyl-hydroxylamine to get N-(7-Chlor-5-phenyl-3H-1,4-benzodiazepin-2-yl)-N-methylhydroxylamin.



This reaction needs Methanol by heating for 1.5 hours. The yield is 87 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc3cc\1c(NC(=S)C/N=C/1c2ccccc2)cc3
(2)InChI:InChI=1/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
(3)InChIKey:ULILTJWAJZIROM-UHFFFAOYAI
(4)Std. InChI:InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
(5)Std. InChIKey:ULILTJWAJZIROM-UHFFFAOYSA-N

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