1-tert-butyl-1H-imidazole-2-thiol

Base Information

• Chemical Name: 1-tert-butyl-1H-imidazole-2-thiol
• CAS No.: 61640-27-5
• Molecular Formula: C7H12N2S
• Molecular Weight: 156.24900
• DSSTox Substance ID: DTXSID10476095
• Nikkaji Number: J1.576.986F
• Wikidata: Q82307055
• Mol file: 61640-27-5.mol

Synonyms:1-tert-butyl-1H-imidazole-2-thiol;61640-27-5;3-tert-butyl-1H-imidazole-2-thione;1-(1,1-Dimethylethyl)-1,3-dihydro-2H-imidazole-2-thione;1-t-butylimidazole-2-thione;2-mercapto-1-t-butylimidazole;SCHEMBL6354069;DTXSID10476095;AKOS009271225;AKOS022358127;AT15385;1-(TERT-BUTYL)-1H-IMIDAZOLE-2-THIOL;EN300-61839;1-tert-butyl-2,3-dihydro-1H-imidazole-2-thione;Z367650568

Chemical Property of 1-tert-butyl-1H-imidazole-2-thiol

Chemical Property:

• Melting Point: 189-190 °C
• Boiling Point: 201.2±23.0 °C(Predicted)
• PSA: 56.62000
• Density: 1.12±0.1 g/cm3(Predicted)
• LogP: 1.92680
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 156.07211956
• Heavy Atom Count: 10
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

1-tert-butyl-1H-imidazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)N1C=CNC1=S

Technology Process of 1-tert-butyl-1H-imidazole-2-thiol

There total 4 articles about 1-tert-butyl-1H-imidazole-2-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: 95.0%

1-tert-butyl-3-(2,2-diethoxyethyl)thiourea (117983-76-3) → 1-(tert-butyl)-2-mercaptoimidazole (61640-27-5)

Guidance literature:

With sulfuric acid; In water; for 10h; Heating;

Reference yield:

tert-butyl isothiocyanate (590-42-1) → 1-(tert-butyl)-2-mercaptoimidazole (61640-27-5)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 7 h / Heating

2: 95 percent / H₂SO₄ / H₂O / 10 h / Heating

With sulfuric acid; In ethanol; water;

Reference yield:

N-(tert-butylamino)acetaldehyde diethyl acetal (84500-89-0) + isothiocyanic acid (3129-90-6) → 1-(tert-butyl)-2-mercaptoimidazole (61640-27-5)

Guidance literature:

DOI:10.1002/ejic.200300079

upstream raw materials:

1-tert-butyl-3-(2,2-diethoxyethyl)thiourea

N-(tert-butylamino)acetaldehyde diethyl acetal

isothiocyanic acid

tert-butyl isothiocyanate

Downstream raw materials:

mercury thiophenolate

1-tert-butylimidazole