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76153-11-2

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Basic Information
CAS No.: 76153-11-2
Name: 1-(2-chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Article Data: 1
Molecular Structure:
Molecular Structure of 76153-11-2 (1-(2-chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione)
Formula: C23H17ClN4O3S
Molecular Weight: 464.932
Synonyms: 1-(2-Chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione;
Density: 1.37 g/cm3
Boiling Point: 587.9 °C at 760 mmHg
Flash Point: 309.4 °C
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    1-(2-Chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione Application:Organic Chemicals

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Specification

The 1-(2-Chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione, with the CAS registry number 76153-11-2, is also known as 1-(2-Chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione. This chemical's molecular formula is C23H17ClN4O3S and molecular weight is 464.9241. What's more, its IUPAC name is 1-(2-Chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Physical properties about 1-(2-Chlorophenyl)-3-(2-methoxyphenyl)-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 10.24; (6)ACD/BCF (pH 7.4): 4.6; (7)ACD/KOC (pH 5.5): 62.7; (8)ACD/KOC (pH 7.4): 28.16; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 97.54 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 127.2 cm3; (15)Molar Volume: 337.6 cm3; (16)Surface Tension: 53.1 dyne/cm; (17)Density: 1.37 g/cm3; (18)Flash Point: 309.4 °C; (19)Enthalpy of Vaporization: 87.78 kJ/mol; (20)Boiling Point: 587.9 °C at 760 mmHg; (21)Vapour Pressure: 8.38E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccccc1N3C(=O)C(=NNc2ccccc2)C(=O)N(C3=S)c4ccccc4OC
(2)InChI: InChI=1/C23H17ClN4O3S/c1-31-19-14-8-7-13-18(19)28-22(30)20(26-25-15-9-3-2-4-10-15)21(29)27(23(28)32)17-12-6-5-11-16(17)24/h2-14,25H,1H3
(3)InChIKey: VUQXTGDJXJVRNT-UHFFFAOYAK