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51308-66-8

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Basic Information
CAS No.: 51308-66-8
Name: S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(1-methylpropyl)-3-pyridinylcarbonimidothioate
Molecular Structure:
Molecular Structure of 51308-66-8 (S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(1-methylpropyl)-3-pyridinylcarbonimidothioate)
Formula: C21H28 N2 O S
Molecular Weight: 356.532
Synonyms: S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(1-methylpropyl)-3-pyridinylcarbonimidothioate
Density: 1.101g/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: 6.37150
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Chemistry

IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-(2-butan-2-ylpyridin-3-yl)carbamothioate
Synonyms of S-(4-tert-butylbenzyl) [2-(1-methylpropyl)pyridin-3-yl]thiocarbamate (CAS NO.51308-66-8): Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl)O-(1-methylpropyl) ester
CAS NO: 51308-66-8
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: 1.583
Molar Refractivity: 108.3 cm3
Molar Volume: 323.6 cm3
Surface Tension: 43.4 dyne/cm
Density: 1.101 g/cm3
InChI: InChI=1/C21H28N2OS/c1-6-15(2)19-18(8-7-13-22-19)23-20(24)25-14-16-9-11-17(12-10-16)21(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,23,24)
InChIKey: FRKGBXFQGWAJRP-UHFFFAOYAX
Std. InChI: InChI=1S/C21H28N2OS/c1-6-15(2)19-18(8-7-13-22-19)23-20(24)25-14-16-9-11-17(12-10-16)21(3,4)5/h7-13,15H,6,14H2,1-5H3,(H,23,24)
Std. InChIKey: FRKGBXFQGWAJRP-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-(1-methylpropyl)pyridin-3-yl]thiocarbamate (CAS NO.51308-66-8) is heated to decomposition, it emits toxic vapors of NOx and SOx.