4-Tert-butyl-1,3-dihydroimidazole-2-thione

Base Information

• Chemical Name: 4-Tert-butyl-1,3-dihydroimidazole-2-thione
• CAS No.: 14395-90-5
• Molecular Formula: C₇H₁₂N₂S
• Molecular Weight: 156.252
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID60400820
• Wikidata: Q82203851
• Mol file: 14395-90-5.mol

Synonyms:14395-90-5;4-tert-butyl-1,3-dihydroimidazole-2-thione;4-TERT-BUTYL-1H-IMIDAZOLE-2-THIOL DISCONTINUED;4-(tert-Butyl)-1H-imidazole-2-thiol;4-TERT-BUTYL-1H-IMIDAZOLE-2-THIOL;starbld0030861;2-mercapto-t-butylimidazole;4-tert.butylimidazole-2-thiol;SCHEMBL9604215;DTXSID60400820;RYVMCZAPKGDMCV-UHFFFAOYSA-N;AKOS006279211;AKOS017404973;AT15473;EN300-341917;Z2724441981

Chemical Property of 4-Tert-butyl-1,3-dihydroimidazole-2-thione

Chemical Property:

• Melting Point: 234.2-235.4 °C
• Boiling Point: 208.8±23.0 °C(Predicted)
• PKA: 11.74±0.70(Predicted)
• PSA: 67.48000
• Density: 1.11±0.1 g/cm3(Predicted)
• LogP: 1.99590
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 156.07211956
• Heavy Atom Count: 10
• Complexity: 188

Purity/Quality:

95% ^*data from raw suppliers

5-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)C1=CNC(=S)N1

Technology Process of 4-Tert-butyl-1,3-dihydroimidazole-2-thione

There total 3 articles about 4-Tert-butyl-1,3-dihydroimidazole-2-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:

1-amino-3,3-dimethylbutan-2-one hydrochloride (33119-72-1) → 4-tert-butylimidazole-2-thiol (14395-90-5)

Guidance literature:

In water;

Reference yield:

1-phthalimido-3,3-dimethyl-butan-2-one (56658-35-6) → 4-tert-butyl-1,3-dihyroimidazole-2-thione (14395-90-5)

Guidance literature:

With hydrogenchloride; acetic acid; Erwaermen des Reaktionsprodukts mit Kalium-thiocyanat in H₂O;

DOI:10.1021/ja01189a015

Reference yield:

→ 4-tert-butylimidazole-2-thiol (14395-90-5)

Guidance literature:

1-Amino-3,3-dimethyl-butan-2-on*HCl, KSCN;

upstream raw materials:

1-phthalimido-3,3-dimethyl-butan-2-one

1-amino-3,3-dimethylbutan-2-one hydrochloride

Downstream raw materials:

2-[(1-benzyloxymethyl-4-tert-butyl-5-iodo-1H-imidazol-2-yl)thio]acetamide