2-(4-Bromophenyl)ethanethioamide

Base Information

• Chemical Name: 2-(4-Bromophenyl)ethanethioamide
• CAS No.: 147111-30-6
• Molecular Formula: C8H8 Br N S
• Molecular Weight: 230.128
• Hs Code.: 2930909090
• European Community (EC) Number: 692-320-8
• DSSTox Substance ID: DTXSID80513805
• Nikkaji Number: J646.930B
• Wikidata: Q82373792
• Mol file: 147111-30-6.mol

Synonyms:2-(4-BROMOPHENYL)ETHANETHIOAMIDE;147111-30-6;2-(4-Bromophenyl)thioacetamide;Benzeneethanethioamide, 4-bromo-;(4-Bromophenyl)ethanethioamide;SCHEMBL10968838;DTXSID80513805;YAXPTWNWOBQNPG-UHFFFAOYSA-N;XFA11130;MFCD09809469;AKOS000158350;AS-5409;SB76852;CS-0205728;FT-0682751;EN300-85995

Chemical Property of 2-(4-Bromophenyl)ethanethioamide

Chemical Property:

• Melting Point: 142-143.5 °C
• Boiling Point: 340.6±44.0 °C(Predicted)
• PKA: 12.97±0.29(Predicted)
• PSA: 58.11000
• Density: 1.564±0.06 g/cm3(Predicted)
• LogP: 2.97800
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 228.95608
• Heavy Atom Count: 11
• Complexity: 141

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-Bromophenyl)ethanethioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(=S)N)Br

Technology Process of 2-(4-Bromophenyl)ethanethioamide

There total 5 articles about 2-(4-Bromophenyl)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: 94.0%

4-Bromophenylacetonitrile (16532-79-9) → 2-(4-bromophenyl)ethanethioamide (147111-30-6)

Guidance literature:

With pyridine; hydrogen sulfide; triethylamine; at 0 - 50 ℃;

DOI:10.1021/acs.jmedchem.8b01544

Reference yield: 58.0%

→ 2-(4-bromophenyl)ethanethioamide (147111-30-6)

Guidance literature:

With hydrogenchloride; O,O-Diethyl hydrogen phosphorodithioate; In 1,4-dioxane; at 20 ℃; for 16h;

Reference yield:

4-bromobenzeneacetamide (74860-13-2) → 2-(4-bromophenyl)ethanethioamide (147111-30-6)

Guidance literature:

With Lawessons reagent; In tetrahydrofuran; at 80 ℃; for 12h;

DOI:10.1016/j.bmcl.2021.127846

upstream raw materials:

4-Bromophenylacetonitrile

2-(4-bromophenyl)-acetic acid

2-(4-bromophenyl)acetyl chloride

4-bromobenzeneacetamide

Downstream raw materials:

2-(4-bromobenzyl)-4-methylthiazole-5-carboxylic acid ethyl ester

3-[2-(4-Bromo-benzyl)-thiazol-4-yl]-4-hydroxy-pyrrole-2,5-dione

2-[2-(4-Bromo-benzyl)-thiazol-4-yl]-acetamide

[2-(4-Bromo-benzyl)-thiazol-4-yl]-acetic acid ethyl ester

Refernces

• 1、 Le, Thuy G.,Kundu, Abhijit,Ghoshal, Atanu,Nguyen, Nghi H.,Preston, Sarah,Jiao, Yaqing,Ruan, Banfeng,Xue, Lian,Huang, Fei,Keiser, Jennifer,Hofmann, Andreas,Chang, Bill C. H.,Garcia-Bustos, Jose,Jabbar, Abdul,Wells, Timothy N. C.,Palmer, Michael J.,Gasser, Robin B.,Baell, Jonathan B.. "Optimization of Novel 1-Methyl-1 H-Pyrazole-5-carboxamides Leads to High Potency Larval Development Inhibitors of the Barber's Pole Worm". . p. 10875 - 10894. Retrieved 2019/01/04.