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42754-18-7

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Basic Information
CAS No.: 42754-18-7
Name: S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(4-methylcyclohexyl)-3-pyridinylcarbonimidothioate
Molecular Structure:
Molecular Structure of 42754-18-7 (S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(4-methylcyclohexyl)-3-pyridinylcarbonimidothioate)
Formula: C24H32N2OS
Molecular Weight: 396.64
Density: 1.106g/cm3
Hazard Symbols: Moderately toxic by ingestion.
Safety: Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 70.78000
LogP: 7.15170
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Chemistry

IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-[2-(4-methylcyclohexyl)pyridin-3-yl]carbamothioate
CAS NO: 42754-18-7
Molecular Formula: C24H32N2OS
Molecular Weight: 396.5887
Molecular Structure:
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.584
Molar Refractivity: 120.05 cm3
Molar Volume: 358.2 cm3
Surface Tension: 43.7 dyne/cm
Density of Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl)O-(4-methylcyclohexyl) ester (CAS NO.42754-18-7): 1.106 g/cm3
InChI: InChI=1/C24H32N2OS/c1-17-7-11-19(12-8-17)22-21(6-5-15-25-22)26-23(27)28-16-18-9-13-20(14-10-18)24(2,3)4/h5-6,9-10,13-15,17,19H,7-8,11-12,16H2,1-4H3,(H,26,27)
InChIKey: WORWJYQEGIMXLU-UHFFFAOYAR
Std. InChI: InChI=1S/C24H32N2OS/c1-17-7-11-19(12-8-17)22-21(6-5-15-25-22)26-23(27)28-16-18-9-13-20(14-10-18)24(2,3)4/h5-6,9-10,13-15,17,19H,7-8,11-12,16H2,1-4H3,(H,26,27)
Std. InChIKey: WORWJYQEGIMXLU-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   United States Patent Document. Vol. 3899582,

Safety Profile

Moderately toxic by ingestion. When Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl)O-(4-methylcyclohexyl) ester (CAS NO.42754-18-7) is heated to decomposition ,it emits toxic vapors of NOx and SOx.