2-[Bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide

Base Information

• Chemical Name: 2-[Bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide
• CAS No.: 145508-18-5
• Molecular Formula: C13H15NO2S2
• Molecular Weight: 281.4
• DSSTox Substance ID: DTXSID10576882
• Nikkaji Number: J1.989.012K
• Mol file: 145508-18-5.mol

Synonyms:145508-18-5;2-[Bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide;SCHEMBL19952729;DTXSID10576882

Chemical Property of 2-[Bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 281.05442107
• Heavy Atom Count: 18
• Complexity: 341

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(=C(SC)SC)C(=O)NC1=CC=CC=C1

Technology Process of 2-[Bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide

There total 5 articles about 2-[Bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide 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 disulfide (75-15-0,12122-00-8) + N-phenylacetoacetamide (102-01-2,98624-45-4) + dimethyl sulfate (77-78-1) → 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide (145508-18-5)

Guidance literature:

N-phenylacetoacetamide; With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; for 0.5h;

carbon disulfide; In N,N-dimethyl-formamide; at 20 ℃; for 2h;

dimethyl sulfate; In N,N-dimethyl-formamide; at 20 ℃; for 4.5h;

Reference yield: 95.0%

carbon disulfide (75-15-0,12122-00-8) + N-phenylacetoacetamide (102-01-2,98624-45-4) + methyl iodide (74-88-4) → 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide (145508-18-5)

Guidance literature:

carbon disulfide; N-phenylacetoacetamide; With potassium carbonate; In N,N-dimethyl-formamide; at 0 ℃; for 0.5h;

methyl iodide; In N,N-dimethyl-formamide; at 20 ℃; for 24h;

DOI:10.1021/acs.joc.0c03036

Reference yield:

C11H9NO2S2(2-)*2K(1+) + dimethyl sulfate (77-78-1) → 2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide (145508-18-5)

Guidance literature:

With tetrabutylammomium bromide; potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 4.33333h;

DOI:10.1016/j.ejmech.2018.05.021

upstream raw materials:

carbon disulfide

N-phenylacetoacetamide

dimethyl sulfate

methyl iodide

Downstream raw materials:

2-(bis(methylthio)methylene)-3-chloro-N-phenylbut-3-enamide

C₁₂H₁₃N₃OS

C₁₂H₁₂N₂O₂S

2-amino-5-[2,2-dicyano-1-(methylthio)vinyl]-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonitrile

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