O-(2-Methylphenyl) diethylcarbamothioate

Base Information

• Chemical Name: O-(2-Methylphenyl) diethylcarbamothioate
• CAS No.: 82125-29-9
• Molecular Formula: C12H17NOS
• Molecular Weight: 223.339
• DSSTox Substance ID: DTXSID70512882
• Nikkaji Number: J462.050J
• Wikidata: Q82372309
• Mol file: 82125-29-9.mol

Synonyms:82125-29-9;O-(2-Methylphenyl) diethylcarbamothioate;DTXSID70512882

Chemical Property of O-(2-Methylphenyl) diethylcarbamothioate

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 223.10308534
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCN(CC)C(=S)OC1=CC=CC=C1C

Technology Process of O-(2-Methylphenyl) diethylcarbamothioate

There total 5 articles about O-(2-Methylphenyl) diethylcarbamothioate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 53.0%

N,N-diethylthiocarbamoyl chloride (88-11-9) + ortho-cresol (95-48-7,77504-84-8) → O-o-tolyl N,N-diethylthiocarbamate (82125-29-9)

Guidance literature:

Reference yield:

phenylcarbonochloridothioate (1005-56-7) → O-o-tolyl N,N-diethylthiocarbamate (82125-29-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / CH₂Cl₂ / 0 °C

2: 1) s-BuLi, TMEDA / 1) THF, -78 deg C, 1h, 2) -78 deg C to RT, 2h

With N,N,N,N,-tetramethylethylenediamine; sec.-butyllithium; In dichloromethane;

DOI:10.1055/s-1992-34150

Reference yield:

N,N-diethylthiocarbamoyl chloride (88-11-9) → O-o-tolyl N,N-diethylthiocarbamate (82125-29-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) NaH / 1) DMF, 0 deg C, 2) 80 deg C, 1h

2: 1) s-BuLi, TMEDA / 1) THF, -78 deg C, 1h, 2) -78 deg C to RT, 2h

With N,N,N,N,-tetramethylethylenediamine; sec.-butyllithium; sodium hydride;

DOI:10.1055/s-1992-34150

upstream raw materials:

N,N-diethylthiocarbamoyl chloride

ortho-cresol

O-phenyl-N,N-diethyl thiocarbamate

methyl iodide

Downstream raw materials:

N,N-diethylthiocarbamic acid S-o-tolyl ester

N,N-diethyl-2-hydroxy-3-methylbenzenecarbothioamide