3-amino-N-(4-chlorophenyl)-3-thioxopropanamide

Base Information

• Chemical Name: 3-amino-N-(4-chlorophenyl)-3-thioxopropanamide
• CAS No.: 102817-87-8
• Molecular Formula: C9H9 Cl N2 O S
• Molecular Weight: 228.7
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00402085
• Wikidata: Q82205447
• Mol file: 102817-87-8.mol

Synonyms:102817-87-8;3-amino-N-(4-chlorophenyl)-3-thioxopropanamide;3-amino-N-(4-chlorophenyl)-3-sulfanylidenepropanamide;Propanamide,3-amino-N-(4-chlorophenyl)-3-thioxo-;DTXSID00402085;AKOS000116965;2-carbamothioyl-N-(4-chlorophenyl)acetamide;CS-0294159;EN300-08483;SR-01000045624;SR-01000045624-1;Z56933801

Chemical Property of 3-amino-N-(4-chlorophenyl)-3-thioxopropanamide

Chemical Property:

• Melting Point: 144-146 °C
• Boiling Point: °Cat760mmHg
• PKA: 12.71±0.29(Predicted)
• Flash Point: °C
• PSA: 91.75000
• Density: 1.432g/cm³
• LogP: 2.74840
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 228.0124118
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

95% ^*data from raw suppliers

3-AMINO-N-(4-CHLOROPHENYL)-3-THIOXOPROPANAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1NC(=O)CC(=S)N)Cl

Technology Process of 3-amino-N-(4-chlorophenyl)-3-thioxopropanamide

There total 1 articles about 3-amino-N-(4-chlorophenyl)-3-thioxopropanamide 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: 76.0%

N-(4-chlorophenyl)-2-cyanoacetamide (17722-17-7) → N-(4-Chloro-phenyl)-2-thiocarbamoyl-acetamide (102817-87-8)

Guidance literature:

With hydrogen sulfide; triethylamine; In pyridine;

DOI:10.1055/s-1985-31365

Reference yield: 84.0%

N-(4-Chloro-phenyl)-2-thiocarbamoyl-acetamide (102817-87-8) + acetylacetone (123-54-6,81235-32-7) → 4,6-Dimethyl-2-thioxo-1,2-dihydro-pyridine-3-carboxylic acid (4-chloro-phenyl)-amide (102817-98-1)

Guidance literature:

With triethylamine; In ethanol; for 24h; Heating;

DOI:10.1055/s-1985-31365

Reference yield: 53.0%

1,1,1-Trifluoro-2,4-pentanedione (367-57-7) + N-(4-Chloro-phenyl)-2-thiocarbamoyl-acetamide (102817-87-8) → 6-Methyl-2-thioxo-4-trifluoromethyl-1,2-dihydro-pyridine-3-carboxylic acid (4-chloro-phenyl)-amide (102818-03-1)

Guidance literature:

With triethylamine; In ethanol; for 24h; Heating;

DOI:10.1055/s-1985-31365

upstream raw materials:

N-(4-chlorophenyl)-2-cyanoacetamide

Downstream raw materials:

6-Methyl-2-thioxo-4-trifluoromethyl-1,2-dihydro-pyridine-3-carboxylic acid (4-chloro-phenyl)-amide

4,6-Dimethyl-2-thioxo-1,2-dihydro-pyridine-3-carboxylic acid (4-chloro-phenyl)-amide

4-Amino-pyrimidine-5-carboxylic acid (4-chloro-phenyl)-amide

2-(4-Chloro-phenyl)-isothiazolo[5,4-d]pyrimidin-3-one

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