2H-Imidazole-2-thione, 1,3-dihydro-4-((4-fluorophenyl)methyl)-

Base Information

• Chemical Name: 2H-Imidazole-2-thione, 1,3-dihydro-4-((4-fluorophenyl)methyl)-
• CAS No.: 93103-23-2
• Molecular Formula: C₁₀H₉FN₂S
• Molecular Weight: 208.259
• DSSTox Substance ID: DTXSID00918696
• Wikidata: Q82890930
• Mol file: 93103-23-2.mol

Synonyms:93103-23-2;2H-Imidazole-2-thione, 1,3-dihydro-4-((4-fluorophenyl)methyl)-;4-(p-Fluorobenzyl)imidazole-2-thiol;2-Mercapto-4-(p-fluorobenzyl)imidazole;BRN 5526846;Imidazole-2-thiol, 4-(p-fluorobenzyl)-;4-[(4-fluorophenyl)methyl]-1,3-dihydroimidazole-2-thione;SCHEMBL2744943;SCHEMBL5181146;DTXSID00918696;5-[(4-Fluorophenyl)methyl]-1H-imidazole-2-thiol

Chemical Property of 2H-Imidazole-2-thione, 1,3-dihydro-4-((4-fluorophenyl)methyl)-

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 208.04704763
• Heavy Atom Count: 14
• Complexity: 257

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC2=CNC(=S)N2)F

Technology Process of 2H-Imidazole-2-thione, 1,3-dihydro-4-((4-fluorophenyl)methyl)-

There total 3 articles about 2H-Imidazole-2-thione, 1,3-dihydro-4-((4-fluorophenyl)methyl)- 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: 71.0%

potassium thioacyanate (333-20-0) + 1-amino-3-(4-fluorophenyl)propan-2-one hydrochloride (93102-98-8) → 4-(4-Fluoro-benzyl)-1H-imidazole-2-thiol (93103-23-2)

Guidance literature:

In water; Heating;

DOI:10.1248/cpb.32.2536

Reference yield:

5-(4-Fluoro-benzyl)-oxazole-4-carboxylic acid methyl ester (93102-86-4) → 4-(4-Fluoro-benzyl)-1H-imidazole-2-thiol (93103-23-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 32 percent / HCl

2: 71 percent / H₂O / Heating

With hydrogenchloride; In water;

DOI:10.1248/cpb.32.2536

Reference yield:

4-Fluorophenylacetyl chloride (459-04-1) → 4-(4-Fluoro-benzyl)-1H-imidazole-2-thiol (93103-23-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 55 percent / Et₃N

2: 32 percent / HCl

3: 71 percent / H₂O / Heating

With hydrogenchloride; triethylamine; In water;

DOI:10.1248/cpb.32.2536

upstream raw materials:

potassium thioacyanate

1-amino-3-(4-fluorophenyl)propan-2-one hydrochloride

5-(4-Fluoro-benzyl)-oxazole-4-carboxylic acid methyl ester

4-Fluorophenylacetyl chloride