1-[(E)-1-(2-pyridyl)ethylideneamino]-3-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

Base Information

• Chemical Name: 1-[(E)-1-(2-pyridyl)ethylideneamino]-3-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
• CAS No.: 127142-36-3
• Molecular Formula: C16H15 F3 N6 S2
• Molecular Weight: 412.4557
• ChEMBL ID: CHEMBL75958
• Mol file: 127142-36-3.mol

Synonyms:127142-36-3;Carbonothioic dihydrazide, N''-((1E)-1-(2-pyridinyl)ethylidene)-N'''-(thioxo((4-(trifluoromethyl)phenyl)amino)methyl)-;Carbonothioic dihydrazide, N''-[(1E)-1-(2-pyridinyl)ethylidene]-N'''-[thioxo[[4-(trifluoromethyl)phenyl]amino]methyl]-;CHEMBL75958;1-[(E)-1-(2-pyridyl)ethylideneamino]-3-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

Chemical Property of 1-[(E)-1-(2-pyridyl)ethylideneamino]-3-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 495°Cat760mmHg
• Flash Point: 253.2°C
• Density: 1.41g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 412.07517134
• Heavy Atom Count: 27
• Complexity: 547

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=NNC(=S)NNC(=S)NC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=N2
• Isomeric SMILES: C/C(=N\NC(=S)NNC(=S)NC1=CC=C(C=C1)C(F)(F)F)/C2=CC=CC=N2

Technology Process of 1-[(E)-1-(2-pyridyl)ethylideneamino]-3-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiourea

There total 2 articles about 1-[(E)-1-(2-pyridyl)ethylideneamino]-3-[[4-(trifluoromethyl)phenyl]carbamothioylamino]thiourea 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: 99.0%

4-(trifluoromethyl)phenyl isothiocyanate (1645-65-4) + methyl 2-pyridyl ketone thiocarbonohydrazone (96699-87-5) → C16H15F3N6S2 (127142-36-3)

Guidance literature:

In N,N-dimethyl-formamide; for 0.5h; Ambient temperature;

DOI:10.1021/jm00090a022

Reference yield:

2-acetylpyridine (1122-62-9) → C16H15F3N6S2 (127142-36-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 97 percent / methanol / Heating

2: 99 percent / dimethylformamide / 0.5 h / Ambient temperature

In methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm00090a022

upstream raw materials:

4-(trifluoromethyl)phenyl isothiocyanate

methyl 2-pyridyl ketone thiocarbonohydrazone

2-acetylpyridine