2-Propenethioamide, 3-(4-bromophenyl)-2-cyano-

Base Information

• Chemical Name: 2-Propenethioamide, 3-(4-bromophenyl)-2-cyano-
• CAS No.: 95639-00-2
• Molecular Formula: C₁₀H₇BrN₂S
• Molecular Weight: 267.149
• DSSTox Substance ID: DTXSID60411572
• Mol file: 95639-00-2.mol

Synonyms:2-Propenethioamide, 3-(4-bromophenyl)-2-cyano-;95639-00-2;DTXSID60411572

Chemical Property of 2-Propenethioamide, 3-(4-bromophenyl)-2-cyano-

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 265.95133
• Heavy Atom Count: 14
• Complexity: 295

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=C(C#N)C(=S)N)Br

Technology Process of 2-Propenethioamide, 3-(4-bromophenyl)-2-cyano-

There total 2 articles about 2-Propenethioamide, 3-(4-bromophenyl)-2-cyano- 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:

Cyanothioacetamide (7357-70-2) + 4-bromo-benzaldehyde (1122-91-4) → 3-(4-bromophenyl)-2-cyanoprop-2-enethioamide (68029-54-9,95639-00-2)

Guidance literature:

With 4-methyl-morpholine; In ethanol; at 20 ℃; for 0.25h;

DOI:10.1134/S1070363212050180

Reference yield:

(2R,3R,4S)-6-Amino-2,4-bis-(4-bromo-phenyl)-3,5-dicyano-3,4-dihydro-2H-thiopyran-3-carbothioic acid amide → 3-(4-bromophenyl)-2-cyanoprop-2-enethioamide (68029-54-9,95639-00-2)

Guidance literature:

Heating;

Reference yield: 98.0%

3-(4-bromophenyl)-2-cyanoprop-2-enethioamide (68029-54-9,95639-00-2) + N-acetonylpyridinium bromide (17282-41-6) → 4-(p-Bromophenyl)-3-cyano-6-hydroxy-6-methyl-5-(1-pyridinio)-4,5-trans-1,4,5,6-tetrahydro-2-pyridinethiolate (127006-95-5)

Guidance literature:

With triethylamine; Heating;

upstream raw materials:

Cyanothioacetamide

4-bromo-benzaldehyde

Downstream raw materials:

3-(4-Bromo-phenyl)-2-cyano-3-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-thiopropionamide; compound with morpholine

hexamethyleneammonium 2-<1-(4-bromophenyl)-2-thiocarbamoyl-2-cyanoethyl>-5,5-dimethyl-3-oxo-1-cyclohexen-1-olate

6-amino-4-(4-bromophenyl)-3,5-dicyanopyridine-2(1H)-thione

4-(p-Bromophenyl)-3-cyano-6-hydroxy-6-methyl-5-(1-pyridinio)-4,5-trans-1,4,5,6-tetrahydro-2-pyridinethiolate