2-[(Cyanomethyl)sulfanyl]-4,6-diphenylnicotinonitrile

Base Information

• Chemical Name: 2-[(Cyanomethyl)sulfanyl]-4,6-diphenylnicotinonitrile
• CAS No.: 78564-27-9
• Molecular Formula: C20H13N3S
• Molecular Weight: 327.409
• DSSTox Substance ID: DTXSID20365007
• Wikidata: Q82149328
• Mol file: 78564-27-9.mol

Synonyms:2-[(cyanomethyl)sulfanyl]-4,6-diphenylnicotinonitrile;78564-27-9;2-(cyanomethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile;2-Cyanomethylsulfanyl-4,6-diphenyl-nicotinonitrile;2-(cyanomethylthio)-4,6-diphenylpyridine-3-carbonitrile;DTXSID20365007;STK011440;AKOS000487436;AG-690/12949115;2-[(cyanomethyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile

Chemical Property of 2-[(Cyanomethyl)sulfanyl]-4,6-diphenylnicotinonitrile

Chemical Property:

• PSA: 85.77000
• LogP: 4.90296
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 327.08301860
• Heavy Atom Count: 24
• Complexity: 490

Purity/Quality:

2-[(cyanomethyl)sulfanyl]-4,6-diphenylnicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC(=NC(=C2C#N)SCC#N)C3=CC=CC=C3

Technology Process of 2-[(Cyanomethyl)sulfanyl]-4,6-diphenylnicotinonitrile

There total 6 articles about 2-[(Cyanomethyl)sulfanyl]-4,6-diphenylnicotinonitrile 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: 65.0%

4,6-diphenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (58327-74-5) + chloroacetonitrile (107-14-2) → 3-amino-4,6-diphenyl-thieno[2,3-b]pyridine-2-carbonitrile (58327-71-2) + 2-Cyanomethylsulfanyl-4,6-diphenyl-nicotinonitrile (78564-27-9)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; at 15 - 20 ℃; for 0.5h;

DOI:10.1007/BF00505994

Reference yield: 60.0%

4,6-diphenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (58327-74-5) + chloroacetonitrile (107-14-2) → 2-Cyanomethylsulfanyl-4,6-diphenyl-nicotinonitrile (78564-27-9)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; Ambient temperature;

Reference yield:

2-bromo-4,6-diphenylpyridine-3-carbonitrile (82127-26-2) → 2-Cyanomethylsulfanyl-4,6-diphenyl-nicotinonitrile (78564-27-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.3 g / dimethylformamide / 4 h / Heating

2: 30 percent / 10percent aq. KOH / dimethylformamide / 0.5 h / 15 - 20 °C

With potassium hydroxide; In N,N-dimethyl-formamide;

DOI:10.1007/BF00505994

upstream raw materials:

4,6-diphenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile

chloroacetonitrile

2-bromo-4,6-diphenylpyridine-3-carbonitrile

2-(3-oxo-1,3-diphenylpropyl)malononitrile

Downstream raw materials:

4-Chloro-7,9-diphenyl-pyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazine

3-amino-4,6-diphenyl-thieno[2,3-b]pyridine-2-carbonitrile

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