Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester supplier

Name
S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) 3-pyridinylcarbonimidothioate
EINECS
CAS No. 42754-22-3
Density 1.07g/cm³
Solubility
Melting Point
Formula C₂₆H₃₆N₂OS
Boiling Point °Cat760mmHg
Molecular Weight 424.70
Flash Point °C
Transport Information
Appearance
Safety Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NO_x and SO_x.
Risk Codes
Molecular Structure
Hazard Symbols Moderately toxic by ingestion.
Synonyms
PSA
LogP

Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester Chemical Properties

IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-[2-(3,3,5trimethylcyclohexyl)pyridin-3-yl]carbamothioate
CAS NO: 42754-22-3
Molecular Formula: C₂₆H₃₆N₂OS
Molecular Weight: 424.6418
Molecular Structure:
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 58.5 Å²
Index of Refraction: 1.565
Molar Refractivity: 129.37 cm³
Molar Volume: 396.7 cm³
Surface Tension: 41.1 dyne/cm
Density of Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester (CAS NO.42754-22-3): 1.07 g/cm³
SMILES: O=C(SCc1ccc(cc1)C(C)(C)C)Nc2cccnc2C3CC(C)(C)CC(C)C3
InChI: InChI=1/C26H36N2OS/c1-18-14-20(16-26(5,6)15-18)23-22(8-7-13-27-23)28-24(29)30-17-19-9-11-21(12-10-19)25(2,3)4/h7-13,18,20H,14-17H2,1-6H3,(H,28,29)
InChIKey: ZXWCLDLSAOWNMY-UHFFFAOYAR
Std. InChI: InChI=1S/C26H36N2OS/c1-18-14-20(16-26(5,6)15-18)23-22(8-7-13-27-23)28-24(29)30-17-19-9-11-21(12-10-19)25(2,3)4/h7-13,18,20H,14-17H2,1-6H3,(H,28,29)
Std. InChIKey: ZXWCLDLSAOWNMY-UHFFFAOYSA-N

Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester 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

Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester Safety Profile

Moderately toxic by ingestion. When Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester (CAS NO.42754-22-3) is heated to decomposition, it emits toxic vapors of NO_x and SO_x.

Product Name

S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) 3-pyridinylcarbonimidothioate

Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester Chemical Properties

Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester Toxicity Data With Reference

Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester Safety Profile

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