2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Base Information

• Chemical Name: 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• CAS No.: 60598-69-8
• Molecular Formula: C₁₀H₁₂N₂S
• Molecular Weight: 192.285
• Hs Code.: 2934999090
• ChEMBL ID: CHEMBL5219014
• Nikkaji Number: J2.665.988D
• Mol file: 60598-69-8.mol

Synonyms:2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;60598-69-8;2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile;CHEMBL5219014;SCHEMBL20254479;MFCD08752918;AKOS005143660;NCGC00340591-01;VS-07140;CS-0454065;AB01333594-02;AO-476/43407041

Chemical Property of 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Chemical Property:

• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 192.07211956
• Heavy Atom Count: 13
• Complexity: 245

Purity/Quality:

97% ^*data from raw suppliers

2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CCCC2=C1C(=C(S2)N)C#N

Technology Process of 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

There total 2 articles about 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile 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: 97.0%

2-methylcyclohexylidenepropanedinitrile (13017-64-6) → 2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile (60598-69-8)

Guidance literature:

With sulfur; tetraethylammonium hexafluorophosphate; acetonitrile; at 20 ℃; Electrolysis; Inert atmosphere;

DOI:10.1002/adsc.200800503

Reference yield: 43.0%

2-Methylcyclohexanone (583-60-8) + malononitrile (109-77-3) → 2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile (60598-69-8)

Guidance literature:

With sulfur; diethylamine; In neat (no solvent); for 0.333333h; Milling;

DOI:10.3184/174751914X14034491855728

Reference yield: 53.1%

2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile (60598-69-8) + N-(1H-imidazol-1-ylcarbonyl)-4-methoxybenzylamine → 1-(3-cyano-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-3-(4-methoxybenzyl)urea

Guidance literature:

With sodium hydride; at 20 ℃;

DOI:10.1016/j.bioorg.2021.105236

upstream raw materials:

2-methylcyclohexylidenepropanedinitrile

2-Methylcyclohexanone

malononitrile