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51308-67-9

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Basic Information
CAS No.: 51308-67-9
Name: S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-pentyl-3-pyridinylcarbonimidothioate
Molecular Structure:
Molecular Structure of 51308-67-9 (S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-pentyl-3-pyridinylcarbonimidothioate)
Formula: C22H30 N2 O S
Molecular Weight: 370.559
Synonyms: S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-pentyl-3-pyridinylcarbonimidothioate
Density: 1.091g/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: 6.59070
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Chemistry

IUPAC Name: S-[(4-tert-butylphenyl)methyl] N-(2-pentylpyridin-3-yl)carbamothioate
Synonyms of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-pentyl 3-pyridinylcarbonimidothioate (CAS NO.51308-67-9): Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-pentyl ester
InChI: InChI=1/C22H30N2OS/c1-5-6-7-9-19-20(10-8-15-23-19)24-21(25)26-16-17-11-13-18(14-12-17)22(2,3)4/h8,10-15H,5-7,9,16H2,1-4H3,(H,24,25)
CAS NO: 51308-67-9
Molecular Formula: C22H30N2OS
Molecular Weight : 370.5514
Molecular Structure:
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 9
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.579
Molar Refractivity: 112.93 cm3
Molar Volume: 339.4 cm3
Surface Tension: 43.5 dyne/cm
Density: 1.091 g/cm3

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-(1,1-Dimethylethyl)phenyl)methyl) O-pentyl 3-pyridinylcarbonimidothioate (CAS NO.51308-67-9) is heated to decomposition, it emits toxic vapors of NOx and SOx.