Pyridine-2-carbothioamide

Base Information

• Chemical Name: Pyridine-2-carbothioamide
• CAS No.: 5346-38-3
• Molecular Formula: C6H6N2S
• Molecular Weight: 138.193
• Hs Code.: 29333999
• European Community (EC) Number: 626-803-1
• NSC Number: 1606
• UNII: YN34RW97C7
• DSSTox Substance ID: DTXSID90201625
• Nikkaji Number: J151.392C
• ChEMBL ID: CHEMBL3741839
• Mol file: 5346-38-3.mol

Synonyms:pyridine-2-carbothioamide

Chemical Property of Pyridine-2-carbothioamide

Chemical Property:

• Vapor Pressure: 0.00415mmHg at 25°C
• Melting Point: 136 °C
• Refractive Index: 1.664
• Boiling Point: 278.9 °C at 760 mmHg
• PKA: 11.98±0.29(Predicted)
• Flash Point: 122.5 °C
• PSA: 71.00000
• Density: 1.265 g/cm³
• LogP: 1.41610
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.02516937
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

98%,99%, ^*data from raw suppliers

Pyridine-2-carbothioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-43-41-37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=NC(=C1)C(=S)N

Technology Process of Pyridine-2-carbothioamide

There total 7 articles about Pyridine-2-carbothioamide 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: 98.0%

2-Cyanopyridine (100-70-9,1232006-36-8) → pyridine-2-carbothioamide (5346-38-3)

Guidance literature:

With diammonium sulfide; In methanol; at 80 ℃; for 0.25h; microwave irradiation;

DOI:10.1055/s-2004-834812

Reference yield: 86.0%

2-pyridinealdoxime (873-69-8) → pyridine-2-carbothioamide (5346-38-3)

Guidance literature:

With ammonium sulfide; trichlorotitanium(IV) trifluoromethanesulfonate; 1-n-butyl-3-methylimidazolim bromide; at 80 ℃; for 1h; chemoselective reaction; Ionic liquid;

DOI:10.1016/j.tetlet.2008.09.084

Reference yield: 81.0%

morpholine (110-91-8,99108-56-2) + pyridine-2-carboxylic acid amide (1452-77-3) + 2-thioxo-4-thiazolidinone (141-84-4) → pyridine-2-carbothioamide (5346-38-3) + 2-morpholin-4-yl-2-thiazole-4(5H)-one (16781-67-2)

Guidance literature:

With MCM-41 mesoporous silica; In ethanol; water; at 80 - 90 ℃; for 9h; Green chemistry;

DOI:10.1016/j.tetlet.2013.02.045

upstream raw materials:

2-Cyanopyridine

pyridine-2-carboxylic acid amide

pyridine-2-carbonyl chloride

2-Picolinic acid

Downstream raw materials:

2-(pyridine-2-yl)thiazole

2,2'-(thiazole-2,4-diyl)bis(pyridine)

4-phenyl-2-(2-pyridyl)thiazole

2-(2'-pyridyl)-4-methylthiazole

Refernces

• 1、 Auvray, Marie,Franck, Xavier,Gallavardin, Thibault,Leleu, Stéphane,Mahuteau-Betzer, Florence,Mougeot, Romain,Oger, Samuel. "Convergent and Practical Synthesis of Fluorescent Triphenylamine Derivatives and Their Localization in Living Cells". supporting information. . Retrieved 2022/02/09.
• 2、 -. "Green preparation method for thioamide". Paragraph 0053-0061. . Retrieved 2020/05/01.