Thioisonicotinamide

Base Information

• Chemical Name: Thioisonicotinamide
• CAS No.: 2196-13-6
• Molecular Formula: C6H6N2S
• Molecular Weight: 138.193
• Hs Code.: 29333990
• European Community (EC) Number: 218-592-6
• NSC Number: 1607
• UNII: HTF7HM3GAS
• DSSTox Substance ID: DTXSID2062242
• Nikkaji Number: J51.290G
• ChEMBL ID: CHEMBL2441351
• Mol file: 2196-13-6.mol

Synonyms:Thioisonicotinamide;2196-13-6;pyridine-4-carbothioamide;4-PYRIDINECARBOTHIOAMIDE;Isothionicotinamide;4-Pyridylthiocarboxamide;4-Pyridylthioamide;Isonicotinic acid thioamide;Isonicotinamide, thio-;4-pyridinethioamide;Thio-4-pyridinecarboxamide;4-Pyridinecarboxamide, thio-;Isonicotinthioamide;MFCD00006437;4-Thioisonicotinicamide;HTF7HM3GAS;CHEMBL2441351;NSC 1607;NSC-1607;EINECS 218-592-6;BRN 0002174;Amino-4-pyridylmethane-1-thione;iso-thionicotinamide;pyridine-4-thioamide;3264 TH;UNII-HTF7HM3GAS;4-pyridinethiocarboxamide;WLN: T6NJ DYZUS;4-Pyridinethioamide, 97%;SCHEMBL623286;ThioisonicotinsA currencyureamid;DTXSID2062242;SCHEMBL13361631;NSC1607;Pyridine-4-carbothioic acid amide;AMY13345;HY-N7130;4-(AMINOTHIOCARBONYL)PYRIDINE;BDBM50499817;s3686;STL301970;AKOS000180001;AB00764;CCG-266149;BS-11860;SY026921;4-pyridylsulfanylazanide;LS-130403;CS-0067734;FT-0634109;T0764;EN300-35188;5-22-02-00307 (Beilstein Handbook Reference);A815787;W-206693;F3284-7847;Z317055504;InChI=1/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9

Chemical Property of Thioisonicotinamide

Chemical Property:

• Appearance/Colour: Green adhering powder
• Vapor Pressure: 0.00415mmHg at 25°C
• Melting Point: 201 °C
• Refractive Index: 1.664
• Boiling Point: 278.9±32.0 °C at 760 mmHg
• PKA: 11.70±0.29(Predicted)
• Flash Point: 122.5±25.1 °C
• PSA: 71.00000
• Density: 1.3±0.1 g/cm³
• LogP: 1.41610
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: Methanol; Ethyl Acetate
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.02516937
• Heavy Atom Count: 9
• Complexity: 108

Purity/Quality:

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

Thioisonicotinamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-42/43-36/37/38-22
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CN=CC=C1C(=S)N
• Uses: Thioisonicotinamide is an Impurity of Ethionamide (E890420) with tuberculostatic activity.

Technology Process of Thioisonicotinamide

There total 11 articles about Thioisonicotinamide 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%

pyridine-4-carbonitrile (100-48-1) → pyridine-4-carbothioamide (2196-13-6)

Guidance literature:

With diammonium sulfide; 1,6-bis(3-methylimidazolium-1-yl)hexane dichloride; at 70 ℃; for 0.0666667h;

DOI:10.1007/BF03246065

Reference yield: 80.0%

pyridine-4-aldoxime (696-54-8) → pyridine-4-carbothioamide (2196-13-6)

Guidance literature:

With ammonium sulfide; trichlorotitanium(IV) trifluoromethanesulfonate; 1-n-butyl-3-methylimidazolim bromide; at 80 ℃; for 0.7h; chemoselective reaction; Ionic liquid;

DOI:10.1016/j.tetlet.2008.09.084

Reference yield: 72.0%

isonicotinamide (1453-82-3) → pyridine-4-carbothioamide (2196-13-6)

Guidance literature:

With Lawessons reagent; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1021/ml400239a

upstream raw materials:

pyridine-4-carbonitrile

dithioisonicotinic acid ; potassium-salt

pyridine-4-aldoxime

isonicotinamide

Downstream raw materials:

3,5-di(pyridin-4-yl)-1,2,4-triazole

4-phenyl-2-(pyridin-4-yl)thiazole

4-(4,5-diphenyl-thiazol-2-yl)-pyridine

2,5-bis(4-pyridyl)-1,3,4-thiadiazole

Refernces

• 1、 Ertas, Merve,Sahin, Zafer,Bulbul, Emre F.,Bender, Ceysu,Biltekin, Sevde N.,Berk, Barkin,Yurttas, Leyla,Nalbur, Aysu M.,Celik, Hayati,Demirayak, ?eref. "Potent ribonucleotide reductase inhibitors: Thiazole-containing thiosemicarbazone derivatives". . . Retrieved 2019/11/03.
• 2、 Cao, Xian Ting,Yang, Huiyong,Zheng, Hui,Zhang, Pengfei. "A simple method for synthesis of thioamides and application in synthesis of 1,2,4-thiadiazoles". . p. 509 - 517. Retrieved 2018/03/27.