5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile

Base Information

• Chemical Name: 5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile
• CAS No.: 5147-74-0
• Molecular Formula: C₄H₂N₂S₃
• Molecular Weight: 174.271
• Hs Code.: 2930909090
• European Community (EC) Number: 671-415-8
• DSSTox Substance ID: DTXSID70360880
• Nikkaji Number: J2.914.687J
• Wikidata: Q82142892
• Mol file: 5147-74-0.mol

Synonyms:5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile;5147-74-0;5-Amino-3-thioxo-3H-(1,2)dithiole-4-carbonitrile;3-amino-5-sulfanylidenedithiole-4-carbonitrile;5-amino-3-sulfanylidene-3H-1,2-dithiole-4-carbonitrile;3H-1,2-Dithiole-4-carbonitrile, 5-amino-3-thioxo-;DTXSID70360880;IXPKEXWZTKXQBC-UHFFFAOYSA-N;BBL028807;MFCD00607130;STK727376;AKOS001728429;VS-08980;CS-0312648;FT-0684086;A828611;AO-840/40168496

Chemical Property of 5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile

Chemical Property:

• Vapor Pressure: 8.21E-06mmHg at 25°C
• Melting Point: > 360 °C
• Refractive Index: 1.844
• Boiling Point: 374.7 °C at 760 mmHg
• Flash Point: 180.4 °C
• PSA: 138.38000
• Density: 1.73 g/cm³
• LogP: 2.57418
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 173.93801159
• Heavy Atom Count: 9
• Complexity: 233

Purity/Quality:

98%min ^*data from raw suppliers

5-Amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#N)C1=C(SSC1=S)N

Technology Process of 5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile

There total 3 articles about 5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile 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: 21.0%

potassium 1,1-dicyanoethylene-2,2-ditholate (4777-48-4) → 5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile (5147-74-0)

Guidance literature:

With tetraethylammonium iodide; niobium pentachloride; In ethanol; ethylene glycol; at 20 ℃; for 0.5h;

DOI:10.1016/j.molstruc.2007.12.034

Reference yield:

5-Amino-3-thioxo-3H-dithiol-4-thiocarboxamid (130089-95-1) → 5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile (5147-74-0)

Guidance literature:

With formic acid; for 2h; Heating;

Reference yield:

→ 5-amino-3-thioxo-3H-1,2-dithiole-4-carbonitrile (5147-74-0)

Guidance literature:

Diammonium-Salz 5d, CH3COOH;

DOI:10.1246/bcsj.43.2938

upstream raw materials:

5-Amino-3-thioxo-3H-dithiol-4-thiocarboxamid

potassium 1,1-dicyanoethylene-2,2-ditholate

Downstream raw materials:

N-(4-cyano-3-thioxo-3H-1,2-dithiol-5-yl)benzamide

N-[3-(benzylsulfanyl)-4-cyano-1,2-dithiol-1-ium-5-yl]acetimidate

Refernces

• 1、 Gewald, K.,Schindler, R.. "Cyclizations of Cyanothioacetamide in the Presence of Sulphur". . p. 223 - 228. Retrieved 2007/10/02.