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S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate

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Name

S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate

EINECS N/A
CAS No. 42754-21-2 Density 1.085g/cm3
PSA 70.78000 LogP 7.39770
Solubility N/A Melting Point N/A
Formula C25H34 N2 O S Boiling Point N/A
Molecular Weight 410.67 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx. Risk Codes N/A
Molecular Structure Molecular Structure of 42754-21-2 (O-(3,5-Dimethylcyclohexyl) S-((4-(1,1-dimethylethyl)phenyl)methyl)-3-pyridinylcarbonimidodithioate) Hazard Symbols Moderately toxic by ingestion.
Synonyms

N/A

 

S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate Uses

IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-[2-(3,5-dimethylcyclohexyl)pyridin-3-yl]carbamothioate
Synonyms of S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate (CAS NO.42754-21-2): Carbonimidothioic acid, 3-pyridinyl-, O-(3,5-dimethylcyclohexyl) S-((4-(1,1-dimethylethyl)phenyl)methyl)ester
CAS NO: 42754-21-2
Molecular Formula: C25H34N2OS
Molecular Weight: 410.6153
Molecular Structure:
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.573
Molar Refractivity: 124.76 cm3
Molar Volume: 378.2 cm3
Surface Tension: 41.6 dyne/cm
Density: 1.085 g/cm3
InChI: InChI=1/C25H34N2OS/c1-17-13-18(2)15-20(14-17)23-22(7-6-12-26-23)27-24(28)29-16-19-8-10-21(11-9-19)25(3,4)5/h6-12,17-18,20H,13-16H2,1-5H3,(H,27,28)
InChIKey: IWQSPZJXVUIOKG-UHFFFAOYAM
Std. InChI: InChI=1S/C25H34N2OS/c1-17-13-18(2)15-20(14-17)23-22(7-6-12-26-23)27-24(28)29-16-19-8-10-21(11-9-19)25(3,4)5/h6-12,17-18,20H,13-16H2,1-5H3,(H,27,28)
Std. InChIKey: IWQSPZJXVUIOKG-UHFFFAOYSA-N

S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate 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,

S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate Safety Profile

Moderately toxic by ingestion. When S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate (CAS NO.42754-21-2) is heated to decomposition, it emits toxic vapors of NOx and SOx.

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