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142979-68-8

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Basic Information
CAS No.: 142979-68-8
Name: 3-(4-methylphenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yl (4-methylphenyl)dithiocarbamate
Molecular Structure:
Molecular Structure of 142979-68-8 (3-(4-methylphenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yl (4-methylphenyl)dithiocarbamate)
Formula: C18H16N2OS4
Molecular Weight: 404.5924
Synonyms: [3-(4-Methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl] N-(4-methylphenyl)carbamodithioate;
Density: 1.45 g/cm3
Boiling Point: 565.5 °C at 760 mmHg
Flash Point: 295.8 °C
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  • Carbamodithioicacid, (4-methylphenyl)-, 3-(4-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylester (9CI)

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    Carbamodithioicacid, (4-methylphenyl)-, 3-(4-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylester (9CI)

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Specification

The Carbamodithioicacid, (4-methylphenyl)-, 3-(4-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylester (9CI) has CAS registry number 142979-68-8. This chemical's molecular formula is C18H16N2OS4 and molecular weight is 404.5924. What's more, its IUPAC name is [3-(4-Methylphenyl)-4-oxo-2-sulfanylidene-1, 3-thiazolidin-5-yl] N-(4-methylphenyl)carbamodithioate.

Physical properties about Carbamodithioicacid, (4-methylphenyl)-, 3-(4-methylphenyl)-4-oxo-2-thioxo-5-thiazolidinylester (9CI) are: (1)ACD/LogP: 5.19; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.19; (4)ACD/LogD (pH 7.4): 5.19; (5)ACD/BCF (pH 5.5): 5146.56; (6)ACD/BCF (pH 7.4): 5136.75; (7)ACD/KOC (pH 5.5): 15786.77; (8)ACD/KOC (pH 7.4): 15756.69; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 138.33 Å2; (13)Index of Refraction: 1.764; (14)Molar Refractivity: 115.07 cm3; (15)Molar Volume: 278.3 cm3; (16)Polarizability: 45.61×10-24 cm3; (17)Surface Tension: 83.1 dyne/cm; (18)Density: 1.45 g/cm3; (19)Flash Point: 295.8 °C; (20)Enthalpy of Vaporization: 84.93 kJ/mol; (21)Boiling Point: 565.5 °C at 760 mmHg; (22)Vapour Pressure: 8.29E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C3SC(SC(=S)Nc1ccc(cc1)C)C(=O)N3c2ccc(cc2)C
(2) InChI: InChI=1/C18H16N2OS4/c1-11-3-7-13(8-4-11)19-17(22)24-16-15(21)20(18(23)25-16)14-9-5-12(2)6-10-14/h3-10,16H,1-2H3,(H,19,22)
(3) InChIKey: NXTJSLCOKVOENX-UHFFFAOYAR