4-Methylbenzo[d]thiazole-2(3H)-thione

Base Information

• Chemical Name: 4-Methylbenzo[d]thiazole-2(3H)-thione
• CAS No.: 2268-77-1
• Molecular Formula: C8H7NS2
• Molecular Weight: 181.282
• Hs Code.: 2934200090
• ChEMBL ID: CHEMBL1867807
• DSSTox Substance ID: DTXSID80408681
• Nikkaji Number: J1.642.730F
• NSC Number: 503426
• Mol file: 2268-77-1.mol

Synonyms:2268-77-1;4-Methylbenzo[d]thiazole-2(3H)-thione;4-METHYL-2-MERCAPTOBENZOTHIAZOLE;4-methyl-3H-1,3-benzothiazole-2-thione;4-METHYL-1,3-BENZOTHIAZOLE-2-THIOL;MLS003373823;2(3H)-Benzothiazolethione, 4-methyl-;2-mercapto-4-methylbenzothiazole;NSC503426;SCHEMBL546270;4-Methyl-2-mercaptobenzothiazol;4-Methyl-2-merkaptobenzothiazol;CHEMBL1867807;SCHEMBL17941559;DTXSID80408681;JACGKHGTBZGVMW-UHFFFAOYSA-N;2-Mercapto 4-methyl-benzothiazole;2-Mercapto-4-methyl-benzothiazole;2-Mercapto -4-methyl-benzothiazole;MFCD22003305;AKOS006307338;AKOS016010650;AB62961;DS-5665;NSC-503426;SMR002048619;4-methyl-3H-1, 3-benzothiazole-2-thione;CS-0153404;FT-0755815;D82568;4-methyl-2,3-dihydro-1,3-benzothiazole-2-thione;A878472

Chemical Property of 4-Methylbenzo[d]thiazole-2(3H)-thione

Chemical Property:

• Vapor Pressure: 0.000668mmHg at 25°C
• Melting Point: 161 °C
• Refractive Index: 1.743
• Boiling Point: 308.7 °C at 760 mmHg
• PKA: 9.67±0.20(Predicted)
• Flash Point: 140.5 °C
• PSA: 79.93000
• Density: 1.39 g/cm³
• LogP: 2.89340
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 181.00199157
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

99%, ^*data from raw suppliers

4-Methyl-1,3-benzothiazole-2-thiol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)SC(=S)N2

Technology Process of 4-Methylbenzo[d]thiazole-2(3H)-thione

There total 2 articles about 4-Methylbenzo[d]thiazole-2(3H)-thione 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: 86.0%

carbon disulfide (75-15-0,12122-00-8) + 6,6′-disulfanediylbis(2-methylaniline) (86749-03-3) → sulfur (10544-50-0) + 2-Mercapto-4-methyl-benzothiazole (2268-77-1)

Guidance literature:

With sodium hydrogensulfide; In water; at 80 ℃; for 10h; Inert atmosphere; Green chemistry;

DOI:10.1039/c6gc03053j

Reference yield:

→ 2-Mercapto-4-methyl-benzothiazole (2268-77-1) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8)

Guidance literature:

Reference yield: 85.0%

4-methylbenzo[d]thiazole-2(3H)-thione (2268-77-1) + 2-chloro-3',4'-dihydroxyacetophenone (99-40-1) → 1-(3,4-dihydroxyphenyl)-2-((4-methylbenzo[d]thiazol-2-yl)thio)ethan-1-one hydrobromide

Guidance literature:

4-methylbenzo[d]thiazole-2(3H)-thione; 2-chloro-3',4'-dihydroxyacetophenone; With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 90 ℃; Microwave irradiation;

With hydrogen bromide; In acetonitrile;

DOI:10.1002/cmdc.201700635

upstream raw materials:

carbon disulfide

6,6′-disulfanediylbis(2-methylaniline)

Downstream raw materials:

4-methyl-benzothiazole-2-sulfenic acid cyclohexylamide

4-methyl-1,3-benzothiazol-2-amine

2-(phenylthio)-4-methylbenzo[d]thiazole

4-methyl-2-methylsulfanyl-1,3-benzothiazole

Refernces

• 1、 -. "Compounds for the modulation of PPARgamma activity". . . Retrieved 2008/06/13.