2-Amino-3,6-dimethylbenzene-1-thiol

Base Information

• Chemical Name: 2-Amino-3,6-dimethylbenzene-1-thiol
• CAS No.: 139331-75-2
• Molecular Formula: C₈H₁₁NS
• Molecular Weight: 153.248
• DSSTox Substance ID: DTXSID60565468
• Wikidata: Q72436221
• Mol file: 139331-75-2.mol

Synonyms:139331-75-2;2-Amino-3,6-dimethylbenzenethiol;2-Amino-3,6-dimethylbenzene-1-thiol;Benzenethiol, 2-amino-3,6-dimethyl-;SCHEMBL104361;DTXSID60565468;AKOS013568393

Chemical Property of 2-Amino-3,6-dimethylbenzene-1-thiol

Chemical Property:

• Boiling Point: 266℃
• Flash Point: 115℃
• PSA: 64.82000
• Density: 1.119
• LogP: 2.75550
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 153.06122053
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1)C)S)N

Technology Process of 2-Amino-3,6-dimethylbenzene-1-thiol

There total 2 articles about 2-Amino-3,6-dimethylbenzene-1-thiol 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:

4,7-dimethylbenzo[d]thiazol-2-amine (78584-08-4) → 2-amino-3,6-dimethylbenzenethiol (139331-75-2)

Guidance literature:

With potassium hydroxide; In 2-methoxy-ethanol; water; Heating;

DOI:10.1248/cpb.39.2888

Reference yield:

1-(2,5-dimethylphenyl)thiourea (16738-19-5) → 2-amino-3,6-dimethylbenzenethiol (139331-75-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) bromine, AcOH 2.) 25percent NH₄OH / 1.) room temp. 2.) room temp.

2: KOH / 2-methoxy-ethanol; H₂O / Heating

With potassium hydroxide; ammonium hydroxide; bromine; acetic acid; In 2-methoxy-ethanol; water;

DOI:10.1248/cpb.39.2888

Reference yield:

2-amino-3,6-dimethylbenzenethiol (139331-75-2) → 2-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-propyl}-5,8-dimethyl-4H-benzo[1,4]thiazin-3-one; hydrochloride (139331-49-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 95.5 percent / dimethylformamide / Ambient temperature

2: 57.9 percent / ethyl acetate / 110 °C

In ethyl acetate; N,N-dimethyl-formamide;

DOI:10.1248/cpb.39.2888

upstream raw materials:

4,7-dimethylbenzo[d]thiazol-2-amine

1-(2,5-dimethylphenyl)thiourea

Downstream raw materials:

2-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-propyl}-5,8-dimethyl-4H-benzo[1,4]thiazin-3-one; hydrochloride