N-(3,4-dimethoxyphenyl)ethanethioamide

Base Information

• Chemical Name: N-(3,4-dimethoxyphenyl)ethanethioamide
• CAS No.: 107963-01-9
• Molecular Formula: C10H13 N O2 S
• Molecular Weight: 211.285
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID70354269
• Wikidata: Q82132314
• Mol file: 107963-01-9.mol

Synonyms:N-(3,4-dimethoxyphenyl)ethanethioamide;107963-01-9;N-(3,4-Dimethoxyphenyl)thioacetamide;DTXSID70354269;HMS1787N18;AKOS027327772;CS-0277151;FT-0629159;SR-01000025295;SR-01000025295-1;Z56757210

Chemical Property of N-(3,4-dimethoxyphenyl)ethanethioamide

Chemical Property:

• Vapor Pressure: 0.00143mmHg at 25°C
• Melting Point: 114 °C
• Refractive Index: 1.601
• Boiling Point: 296.5°C at 760 mmHg
• PKA: 10.84±0.70(Predicted)
• Flash Point: 133.1°C
• PSA: 62.58000
• Density: 1.184g/cm³
• LogP: 2.53600
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 211.06669983
• Heavy Atom Count: 14
• Complexity: 199

Purity/Quality:

98%min ^*data from raw suppliers

N-(3,4-Dimethoxyphenyl)ethanethioamide 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=S)NC1=CC(=C(C=C1)OC)OC

Technology Process of N-(3,4-dimethoxyphenyl)ethanethioamide

There total 2 articles about N-(3,4-dimethoxyphenyl)ethanethioamide 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: 92.0%

3',4'-dimethoxyacetanilide (881-70-9) → N-(3,4-dimethoxyphenyl)thioacetamide (107963-01-9)

Guidance literature:

With Lawessons reagent; In toluene; for 4h; Reflux; Inert atmosphere;

DOI:10.1002/ejoc.202000014

Reference yield:

3,4-dimethoxyaniline (6315-89-5) → N-(3,4-dimethoxyphenyl)thioacetamide (107963-01-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 3 h / 20 °C / Inert atmosphere

2: Lawessons reagent / toluene / 4 h / Reflux; Inert atmosphere

With Lawessons reagent; In toluene;

DOI:10.1002/ejoc.202000014

Reference yield: 17.0%

N-(3,4-dimethoxyphenyl)thioacetamide (107963-01-9) → 2-methyl-5,6-dimethoxy-1,3-benzothiazole (62306-04-1)

Guidance literature:

With iron(III) chloride; N-Bromosuccinimide; 1-butyl-3-methylimidazolium trifluoromethanesulfonimide; In acetonitrile; at 40 ℃; for 2h; regioselective reaction; Inert atmosphere;

DOI:10.1002/ejoc.202000014

upstream raw materials:

3',4'-dimethoxyacetanilide

3,4-dimethoxyaniline

Downstream raw materials:

2-methyl-5,6-dimethoxy-1,3-benzothiazole