2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

Base Information

• Chemical Name: 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
• CAS No.: 125240-16-6
• Molecular Formula: C13H9FN4S
• Molecular Weight: 272.306
• DSSTox Substance ID: DTXSID40355687
• ChEMBL ID: CHEMBL4436893
• Mol file: 125240-16-6.mol

Synonyms:2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile;125240-16-6;CHEMBL4436893;SCHEMBL15571642;DTXSID40355687;MFCD00430028;AKOS003683141;SB81572

Chemical Property of 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 272.05319564
• Heavy Atom Count: 19
• Complexity: 502

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2C(=C(SC(=C2C#N)N)N)C#N)F

Technology Process of 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile

There total 4 articles about 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile 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: 88.0%

Cyanothioacetamide (7357-70-2) + 4-fluorobenzaldehyde (459-57-4) + malononitrile (109-77-3) → 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (125240-16-6)

Guidance literature:

With ethanol; at 80 ℃; for 0.2h; microwave irradiation;

DOI:10.3184/030823407X270428

Reference yield: 80.0%

Cyanothioacetamide (7357-70-2) + 4-fluorobenzylidenemalononitrile (2826-22-4) → 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (125240-16-6)

Guidance literature:

With piperidine; In ethanol; at 25 ℃; for 4h;

Reference yield: 76.0%

propylamine (107-10-8,42939-71-9) + carbon disulfide (75-15-0,12122-00-8) + 4-fluorobenzaldehyde (459-57-4) + malononitrile (109-77-3) → 2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile (125240-16-6)

Guidance literature:

With bis(4-pyridylamino)triazine-stabilized silica-coated magnetite nanoparticles; In ethanol; at 20 ℃; for 0.166667h; Green chemistry;

DOI:10.1002/aoc.3557

upstream raw materials:

Cyanothioacetamide

4-fluorobenzylidenemalononitrile

4-fluorobenzaldehyde

malononitrile

Downstream raw materials:

N-methylmorpholinium 6-amino-4-(4-fluorophenyl)-3,5-dicyano-2-pyridinethiolate

C₁₈H₁₆FN₃OS

C₂₃H₁₈FN₃OS

4-(4-fluorophenyl)-2-thioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile