1,3-Benzenedicarbothioamide

Base Information

• Chemical Name: 1,3-Benzenedicarbothioamide
• CAS No.: 3030-54-4
• Molecular Formula: C8H8 N2 S2
• Molecular Weight: 196.297
• NSC Number: 94790
• DSSTox Substance ID: DTXSID00397826
• Nikkaji Number: J1.352.593E
• Mol file: 3030-54-4.mol

Synonyms:1,3-Benzenedicarbothioamide;3030-54-4;benzene-1,3-dicarbothioamide;Benzene-1,3-dithiocarboxamide;Benzene-1,3-bis(carbothioamide);Dithioisophthalamid;Dithioisophthalamide;NSC94790;1,3-Benzenebis(carbothioamide);SCHEMBL15805914;DTXSID00397826;MFCD16293899;NSC-94790;Benzene-1,3-dithiocarbox-amide, AldrichCPR

Chemical Property of 1,3-Benzenedicarbothioamide

Chemical Property:

• Vapor Pressure: 2.1E-06mmHg at 25°C
• Boiling Point: 393.6°Cat760mmHg
• Flash Point: 191.9°C
• Density: 1.376g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 196.01289061
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,3-Benzenedicarbothioamide

There total 3 articles about 1,3-Benzenedicarbothioamide 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: 89.0%

benzene-1,3-dicarbonitrile (626-17-5) → 1,3-benzenedicarboxylic acid dithioamide (3030-54-4)

Guidance literature:

With diammonium sulfide; 1,6-bis(3-methylimidazolium-1-yl)hexane dichloride; at 70 ℃; for 0.333333h;

DOI:10.1007/BF03246065

Reference yield: 88.0%

benzene-1,3-dicarboxladehyde dioxime (46133-07-7) → 1,3-benzenedicarboxylic acid dithioamide (3030-54-4)

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:

→ 1,3-benzenedicarboxylic acid dithioamide (3030-54-4)

Guidance literature:

Isophthalonitril, Py., Triethylamin, Einleiten v. H2S, 3 Std.;

DOI:10.1021/jo01060a022

upstream raw materials:

benzene-1,3-dicarbonitrile

benzene-1,3-dicarboxladehyde dioxime

Downstream raw materials:

benzene-1,3-dicarbonitrile

Dithioisophthalsaeurediamid-bis-S-oxid

1,3-di(thiazol-2-yl)benzene

C₂₈H₂₆N₄S₂

Refernces

• 1、 Shi, Jiarong,Qiu, Dachuan,Wang, Juan,Xu, Hai,Li, Yang. "Domino aryne precursor: Efficient construction of 2,4-disubstituted benzothiazoles". supporting information. p. 5670 - 5673. Retrieved 2015/05/20.
• 2、 Noei, Jalil,Khosropour, Ahmad R.. "TiCl3OTf-[bmim]Br: a novel and efficient catalyst system for chemoselective one-pot synthesis of thioamides from arylaldoximes". scheme or table. p. 6969 - 6971. Retrieved 2009/04/07.