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42754-17-6

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Basic Information
CAS No.: 42754-17-6
Name: S-((4-(1,1-Dimethylethyl)phenyl)methyl)O- (2-methylcyclohexyl)-3-pyridinylcarbonimidothioate
Molecular Structure:
Molecular Structure of 42754-17-6 (S-((4-(1,1-Dimethylethyl)phenyl)methyl)O- (2-methylcyclohexyl)-3-pyridinylcarbonimidothioate)
Formula: C24H32N2OS
Molecular Weight: 396.64
Density: 1.106g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
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-(2-methylcyclohexyl)pyridin-3-yl]carbamothioate
Synonyms of S-[(4-tert-Butylphenyl)methyl] N-[2-(2-methylcyclohexyl)pyridin-3-yl]carbamothioate (CAS NO.42754-17-6): Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl)O-(2-methylcyclohexyl) ester
CAS NO: 42754-17-6
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: 1.106 g/cm3
InChI: InChI=1/C24H32N2OS/c1-17-8-5-6-9-20(17)22-21(10-7-15-25-22)26-23(27)28-16-18-11-13-19(14-12-18)24(2,3)4/h7,10-15,17,20H,5-6,8-9,16H2,1-4H3,(H,26,27)
InChIKey: QIEJNBINAFPPMF-UHFFFAOYAD
Std. InChI: InChI=1S/C24H32N2OS/c1-17-8-5-6-9-20(17)22-21(10-7-15-25-22)26-23(27)28-16-18-11-13-19(14-12-18)24(2,3)4/h7,10-15,17,20H,5-6,8-9,16H2,1-4H3,(H,26,27)
Std. InChIKey: QIEJNBINAFPPMF-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 S-[(4-tert-Butylphenyl)methyl] N-[2-(2-methylcyclohexyl)pyridin-3-yl]carbamothioate (CAS NO.42754-17-6) is heated to decomposition ,it emits toxic vapors of NOx and SOx.