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

Base Information

• Chemical Name: 2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile
• CAS No.: 127118-60-9
• Molecular Formula: C13H9ClN4S
• Molecular Weight: 288.76
• DSSTox Substance ID: DTXSID10354743
• Nikkaji Number: J258.995H
• Mol file: 127118-60-9.mol

Synonyms:2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile;127118-60-9;Cambridge id 5212015;DTXSID10354743;2,6-Diamino-4-(2-chloro-phenyl)-4H-thiopyran-3,5-dicarbonitrile;STL360861;AKOS000575696;AB00075342-01

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

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 288.0236452
• Heavy Atom Count: 19
• Complexity: 510

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=C(C(=C1)C2C(=C(SC(=C2C#N)N)N)C#N)Cl

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

There total 4 articles about 2,6-diamino-4-(2-chlorophenyl)-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: 75.0%

Cyanothioacetamide (7357-70-2) + 2-chloro-benzaldehyde (89-98-5) + malononitrile (109-77-3) → 2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile (127118-60-9)

Guidance literature:

With ethanol; at 80 ℃; for 0.266667h; microwave irradiation;

DOI:10.3184/030823407X270428

Reference yield: 75.0%

propylamine (107-10-8,42939-71-9) + carbon disulfide (75-15-0,12122-00-8) + 2-chloro-benzaldehyde (89-98-5) + malononitrile (109-77-3) → 2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile (127118-60-9)

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

Reference yield:

Cyanothioacetamide (7357-70-2) + o-chlorobenzylidene malononitrile (2698-41-1) → 2,6-diamino-4-(2-chlorophenyl)-4H-thiopyran-3,5-dicarbonitrile (127118-60-9)

Guidance literature:

With piperidine; In ethanol; for 4h; Ambient temperature;

DOI:10.1246/bcsj.62.3768

upstream raw materials:

Cyanothioacetamide

o-chlorobenzylidene malononitrile

2-chloro-benzaldehyde

malononitrile

Refernces

• 1、 Fan, Xuesen,Wang, Xia,Zhang, Xinying,Li, Xiaoyan,Qu, Guirong. "MWI-promoted preparation of 4H-thiopyran derivatives through one-pot multi-component reactions". . p. 693 - 695. Retrieved 2008/09/21.