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76153-07-6

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Basic Information
CAS No.: 76153-07-6
Name: 1-(2-chlorophenyl)-3-phenyl-5-(phenylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Molecular Structure:
Molecular Structure of 76153-07-6 (1-(2-chlorophenyl)-3-phenyl-5-(phenylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione)
Formula: C22H15ClN4O2S
Molecular Weight: 434.906
Synonyms: 1-(2-Chlorophenyl)-3-phenyl-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione;
Density: 1.37 g/cm3
Boiling Point: 559.1 °C at 760 mmHg
Flash Point: 291.9 °C
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Specification

The 4,6(1H,5H)-Pyrimidinedione,1-(2-chlorophenyl)dihydro-3-phenyl-5-(2-phenyldiazenyl)-2-thioxo-, with the CAS registry number 76153-11-2, is also known as 1-(2-Chlorophenyl)-3-phenyl-5-(phenylhydrazono)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione. This chemical's molecular formula is C22H15ClN4O2S and molecular weight is 434.8981. What's more, its IUPAC name is 1-(2-Chlorophenyl)-3-phenyl-5-(phenylhydrazinylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

4,6(1H,5H)-Pyrimidinedione,1-(2-chlorophenyl)dihydro-3-phenyl-5-(2-phenyldiazenyl)-2-thioxo-: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 11.53; (6)ACD/BCF (pH 7.4): 5.33; (7)ACD/KOC (pH 5.5): 67.63; (8)ACD/KOC (pH 7.4): 31.29; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 88.31 Å2; (13)Index of Refraction: 1.694; (14)Molar Refractivity: 121.39 cm3; (15)Molar Volume: 316 cm3; (16)Surface Tension: 55.1 dyne/cm; (17)Density: 1.37 g/cm3; (18)Flash Point: 291.9 °C; (19)Enthalpy of Vaporization: 84.13 kJ/mol ; (20)Boiling Point: 559.1 °C at 760 mmHg; (21)Vapour Pressure: 1.57E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc4ccccc4N3C(=O)C(=NNc1ccccc1)C(=O)N(c2ccccc2)C3=S
(2)InChI: InChI=1/C22H15ClN4O2S/c23-17-13-7-8-14-18(17)27-21(29)19(25-24-15-9-3-1-4-10-15)20(28)26(22(27)30)16-11-5-2-6-12-16/h1-14,24H
(3)InChIKey: KXOKNUXOXCFMQD-UHFFFAOYAT