Benzene-1,4-dicarbothioamide

Base Information

• Chemical Name: Benzene-1,4-dicarbothioamide
• CAS No.: 13363-51-4
• Molecular Formula: C8H8 N2 S2
• Molecular Weight: 196.297
• Hs Code.: 2930909090
• NSC Number: 144964
• DSSTox Substance ID: DTXSID80383565
• Nikkaji Number: J1.355.388B
• Mol file: 13363-51-4.mol

Synonyms:benzene-1,4-dicarbothioamide;13363-51-4;Benzene-1,4-dithiocarboxamide;Benzene-1,4-bis(carbothioamide);Benzene-1,4-dithiocarboxamide, 97per cent;1,4-Benzenedicarbothioamide;NSC144964;SCHEMBL2206586;DTXSID80383565;MFCD00046866;NSC-144964;AS-77929;CS-0132455;FT-0730315;E79104

Chemical Property of Benzene-1,4-dicarbothioamide

Chemical Property:

• Vapor Pressure: 1.48E-05mmHg at 25°C
• Melting Point: 263 °C
• Boiling Point: 366.3ºC at 760 mmHg
• PKA: 11.94±0.29(Predicted)
• Flash Point: 175.3ºC
• PSA: 116.22000
• Density: 1.376g/cm3
• LogP: 2.35560
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.01289061
• Heavy Atom Count: 12
• Complexity: 173

Purity/Quality:

98%min ^*data from raw suppliers

Benzene-1,4-dithiocarboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=S)N)C(=S)N

Technology Process of Benzene-1,4-dicarbothioamide

There total 3 articles about Benzene-1,4-dicarbothioamide 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: 94.0%

terephthalonitrile (623-26-7) → benzene-1,4-dithiocarboxamide (13363-51-4)

Guidance literature:

With ammonium sulfide; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

DOI:10.1016/j.tetlet.2006.09.032

Reference yield:

terephthalonitrile (623-26-7) + hydrogen sulfide (7783-06-4) → benzene-1,4-dithiocarboxamide (13363-51-4)

Guidance literature:

Reference yield:

→ benzene-1,4-dithiocarboxamide (13363-51-4)

Guidance literature:

Terephthalonitril, Py., Triethylamin, Einleiten von H2S, 2 - 7h;

DOI:10.1021/jo01060a022

upstream raw materials:

terephthalonitrile

hydrogen sulfide

Downstream raw materials:

2,2'-(1,4-phenylene)bis[4-(tert-butyl)thiazole]

4,4'-(2,2'-p-phenylene-bis-thiazol-4-yl)-bis-aniline

2,2'-(1,4-phenylene)bis[4-(tert-butyl)thiazole-5-carbaldehyde]

4,4'-bis-(4-nitro-phenyl)-2,2'-p-phenylene-bis-thiazole

Refernces

• 1、 -. "Methods for minimizing thioamide impurities". Page/Page column 8. . Retrieved 2008/06/13.