1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

Base Information

• Chemical Name: 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
• CAS No.: 95546-97-7
• Molecular Formula: C12H14N2S
• Molecular Weight: 218.323
• DSSTox Substance ID: DTXSID801168805
• Wikidata: Q27210762
• ChEMBL ID: CHEMBL1440555
• Mol file: 95546-97-7.mol

Synonyms:1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile;1-ethyl-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile;1-Ethyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile;SMR000146718;MLS000554401;CHEMBL1440555;CHEBI:122121;DTXSID801168805;HMS2576E06;STK560352;AKOS002211915;AKOS005485786;Q27210762;1-Ethyl-2,3,5,6,7,8-hexahydro-3-thioxo-4-isoquinolinecarbonitrile

Chemical Property of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 218.08776963
• Heavy Atom Count: 15
• Complexity: 420

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=C2CCCCC2=C(C(=S)N1)C#N

Technology Process of 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

There total 3 articles about 1-ethyl-3-sulfanylidene-5,6,7,8-tetrahydro-2H-isoquinoline-4-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: 81.0%

Cyanothioacetamide (7357-70-2) + 1-(2-Piperidin-1-yl-cyclohex-1-enyl)-propan-1-one (95546-75-1) → 1-ethyl-4-cyano-5,6,7,8-tetrahydro-3(2H)-isoquinolinethione (95546-97-7)

Guidance literature:

In ethanol; for 3h; Ambient temperature;

Reference yield: 79.0%

Cyanothioacetamide (7357-70-2) + 2-propionylcyclohexanone (32316-46-4) → 1-ethyl-4-cyano-5,6,7,8-tetrahydro-3(2H)-isoquinolinethione (95546-97-7)

Guidance literature:

With triethylamine; In ethanol; at 40 - 45 ℃; for 4h;

Reference yield: 48.0%

1-cyclohex-1-enyl-propan-1-one (1655-03-4) + Cyanothioacetamide (7357-70-2) → 1-ethyl-4-cyano-5,6,7,8-tetrahydro-3(2H)-isoquinolinethione (95546-97-7)

Guidance literature:

With sodium ethanolate; In ethanol; for 2h; Heating;

upstream raw materials:

1-cyclohex-1-enyl-propan-1-one

Cyanothioacetamide

2-propionylcyclohexanone

1-(2-Piperidin-1-yl-cyclohex-1-enyl)-propan-1-one

Downstream raw materials:

(4-Cyano-1-ethyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid

(1-Amino-5-ethyl-6,7,8,9-tetrahydro-thieno[2,3-c]isoquinolin-2-yl)-phenyl-methanone