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51308-65-7

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Basic Information
CAS No.: 51308-65-7
Name: S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(2-methylpropyl)-3-pyridinylcarbonimidothioate
Molecular Structure:
Molecular Structure of 51308-65-7 (S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(2-methylpropyl)-3-pyridinylcarbonimidothioate)
Formula: C21H28N2OS
Molecular Weight: 356.57
Synonyms: S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(2-methylpropyl)-3-pyridinylcarbonimidothioate
Density: 1.102g/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: 6.05650
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Chemistry

IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-[2-(2-methylpropyl)pyridin-3-yl]carbamothioate
Synonyms of S-(4-tert-butylbenzyl) [2-(2-methylpropyl)pyridin-3-yl]thiocarbamate (CAS NO.51308-65-7 ): Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl)O-(2-methylpropyl) ester
CAS NO: 51308-65-7
Molecular Formula: C21H28N2OS
Molecular Weight: 356.5248
Molecular Structure:
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 7
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.584
Molar Refractivity: 108.26 cm3
Molar Volume: 323.3 cm3
Surface Tension: 43.3 dyne/cm
Density: 1.102 g/cm3
InChI: InChI=1/C21H28N2OS/c1-15(2)13-19-18(7-6-12-22-19)23-20(24)25-14-16-8-10-17(11-9-16)21(3,4)5/h6-12,15H,13-14H2,1-5H3,(H,23,24) Copy
InChIKey: AEXLBTQKQFTCIG-UHFFFAOYAB
Std. InChI: InChI=1S/C21H28N2OS/c1-15(2)13-19-18(7-6-12-22-19)23-20(24)25-14-16-8-10-17(11-9-16)21(3,4)5/h6-12,15H,13-14H2,1-5H3,(H,23,24) Copy
Std. InChIKey: AEXLBTQKQFTCIG-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-butylbenzyl) [2-(2-methylpropyl)pyridin-3-yl]thiocarbamate (CAS NO.51308-65-7 ) is heated to decomposition, it emits toxic vapors of NOx and SOx.