Carbamothioic acid, diethyl-, S-(phenylmethyl) ester

Base Information

• Chemical Name: Carbamothioic acid, diethyl-, S-(phenylmethyl) ester
• CAS No.: 30085-50-8
• Molecular Formula: C12H17 N O S
• Molecular Weight: 223.339
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80184170
• Nikkaji Number: J1.003.668B
• Wikidata: Q83055049
• Mol file: 30085-50-8.mol

Synonyms:30085-50-8;Carbamothioic acid, diethyl-, S-(phenylmethyl) ester;S-benzyl N,N-diethylcarbamothioate;DIETHYL-THIOCARBAMIC ACID S-BENZYL ESTER;SCHEMBL9099861;DTXSID80184170;S-benzyl diethylaminomethanethioate;AKOS015962862;(5-OXO-PYRROLIDIN-2-YL)-ACETICACIDMETHYLESTER

Chemical Property of Carbamothioic acid, diethyl-, S-(phenylmethyl) ester

Chemical Property:

• Boiling Point: 321.8±35.0 °C(Predicted)
• PKA: -1.22±0.70(Predicted)
• PSA: 45.61000
• Density: 1.080±0.06 g/cm3(Predicted)
• LogP: 3.38160
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 223.10308534
• Heavy Atom Count: 15
• Complexity: 186

Purity/Quality:

99% ^*data from raw suppliers

DIETHYL-THIOCARBAMIC ACID S-BENZYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C(=O)SCC1=CC=CC=C1

Technology Process of Carbamothioic acid, diethyl-, S-(phenylmethyl) ester

There total 15 articles about Carbamothioic acid, diethyl-, S-(phenylmethyl) ester 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: 100.0%

carbon monoxide (201230-82-2) + benzyl bromide (100-39-0) + diethylamine (109-89-7) → S-benzyl N,N-diethylthiolcarbamate (30085-50-8)

Guidance literature:

With sulfur; selenium; In tetrahydrofuran; 1.) 30 deg C; 2.) rt.;

DOI:10.1016/S0040-4020(01)85637-4

Reference yield: 99.3%

sodium salt of diethylthiocarbamic acid (21055-93-6) + benzyl chloride (100-44-7) → S-benzyl N,N-diethylthiolcarbamate (30085-50-8)

Guidance literature:

In water; at 30 ℃; for 0.166667h; in ultrasonic field;

Reference yield: 94.0%

carbon monoxide (201230-82-2) + benzyl chloride (100-44-7) + diethylamine (109-89-7) → S-benzyl N,N-diethylthiolcarbamate (30085-50-8)

Guidance literature:

carbon monoxide; diethylamine; With sulfur; In dimethyl sulfoxide; at 20 ℃; for 8h; under 760 Torr;

benzyl chloride; In dimethyl sulfoxide; at 20 ℃; for 1h;

DOI:10.1016/j.tet.2005.06.114

upstream raw materials:

benzyl bromide

diethylamonium N,N'-dimethylmonothiocarbamate

carbon monoxide

diethylamine