Product Name

  • Name

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

  • EINECS
  • CAS No. 51308-68-0
  • Density 1.089g/cm3
  • Solubility
  • Melting Point
  • Formula C22H30 N2 O S
  • Boiling Point °Cat760mmHg
  • Molecular Weight 370.559
  • Flash Point °C
  • Transport Information
  • Appearance
  • Safety Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 51308-68-0 (S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(1-methylbutyl)-3-pyridinylcarbonimidothioate)
  • Hazard Symbols Moderately toxic by ingestion.
  • Synonyms S-((4-(1,1-Dimethylethyl)phenyl)methyl)O-(1-methylbutyl)-3-pyridinylcarbonimidothioate
  • PSA 70.78000
  • LogP 6.76160

S-[(4-tert-Butylphenyl)methyl] N-(2-pentan-2-ylpyridin-3-yl)carbamothioate Chemical Properties

IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-(2-pentan-2-ylpyridin-3-yl)carbamothioate
Synonyms of S-[(4-tert-Butylphenyl)methyl] N-(2-pentan-2-ylpyridin-3-yl)carbamothioate (CAS NO.51308-68-0): Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl)O-(1-methylbutyl) ester
CAS NO: 51308-68-0
Molecular Formula: C22H30N2OS
Molecular Weight: 370.5514
Molecular Structure:
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 8
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.578
Molar Refractivity: 112.93 cm3
Molar Volume: 340.1 cm3
Surface Tension: 42.8 dyne/cm
Density: 1.089 g/cm3
SMILES: O=C(SCc1ccc(cc1)C(C)(C)C)Nc2cccnc2C(CCC)C
InChI: InChI=1/C22H30N2OS/c1-6-8-16(2)20-19(9-7-14-23-20)24-21(25)26-15-17-10-12-18(13-11-17)22(3,4)5/h7,9-14,16H,6,8,15H2,1-5H3,(H,24,25)
InChIKey: VGFGEVBEVXJCEX-UHFFFAOYAT
Std. InChI: InChI=1S/C22H30N2OS/c1-6-8-16(2)20-19(9-7-14-23-20)24-21(25)26-15-17-10-12-18(13-11-17)22(3,4)5/h7,9-14,16H,6,8,15H2,1-5H3,(H,24,25)
Std. InChIKey: VGFGEVBEVXJCEX-UHFFFAOYSA-N

S-[(4-tert-Butylphenyl)methyl] N-(2-pentan-2-ylpyridin-3-yl)carbamothioate 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

S-[(4-tert-Butylphenyl)methyl] N-(2-pentan-2-ylpyridin-3-yl)carbamothioate Safety Profile

Moderately toxic by ingestion. When S-[(4-tert-Butylphenyl)methyl] N-(2-pentan-2-ylpyridin-3-yl)carbamothioate (CAS NO.51308-68-0) is heated to decomposition, it emits toxic vapors of NOx and SOx.

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