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

Base Information

• Chemical Name: 2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)-
• CAS No.: 93103-15-2
• Molecular Formula: C9H7 F N2 S
• Molecular Weight: 194.2286832
• Hs Code.: 2933290090
• European Community (EC) Number: 938-238-0
• DSSTox Substance ID: DTXSID30239280
• Mol file: 93103-15-2.mol

Synonyms:93103-15-2;4-(4-fluorophenyl)-1,3-dihydro-2H-imidazole-2-thione;2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)-;4-(4-fluorophenyl)-1,3-dihydroimidazole-2-thione;1,3-Dihydro-4-(4-fluorophenyl)-2H-imidazole-2-thione;4-(4-Fluorophenyl)-2-mercaptoimidazole;4-(4-fluoro-phenyl)-1,3-dihydro-imidazole-2-thione;4-(4-fluorophenyl)-1H-imidazole-2-thiol;SCHEMBL3343038;DTXSID30239280;MFCD19444010;STL186123;AKOS006230168;AKOS016367956;LS-78932;5-(4-fluorophenyl)-1H-imidazole-2-thiol;EN300-13564;Z90661303;4-(4-fluorophenyl)-2,3-dihydro-1H-imidazole-2-thione;F1967-0653

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

Chemical Property:

• Vapor Pressure: 0.00138mmHg at 25°C
• Boiling Point: 297.1°Cat760mmHg
• Flash Point: 133.5°C
• PSA: 67.48000
• Density: 1.39g/cm³
• LogP: 2.50450
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 194.03139757
• Heavy Atom Count: 13
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

4-(4-fluorophenyl)-1H-imidazole-2-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CNC(=S)N2)F

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

There total 3 articles about 2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)- 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: 78.0%

potassium thioacyanate (333-20-0) + 2-amino-4'-fluoroacetophenone hydrochloride (456-00-8) → 4-(4-Fluoro-phenyl)-1H-imidazole-2-thiol (93103-15-2)

Guidance literature:

In water; Heating;

DOI:10.1248/cpb.32.2536

Reference yield: 71.0%

potassium thioacyanate (333-20-0) + 2-amino-4'-fluoroacetophenone hydrochloride (456-00-8) → 4-(4-fluorophenyl)-1,3-dihydro-2H-imidazole-2-thione (93103-15-2)

Guidance literature:

With acetic acid; for 1h; Reflux;

DOI:10.1021/acs.jmedchem.0c00200

Reference yield:

5-(4-Fluoro-phenyl)-oxazole-4-carboxylic acid methyl ester (89204-90-0) → 4-(4-Fluoro-phenyl)-1H-imidazole-2-thiol (93103-15-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 60 percent / HCl

2: 78 percent / H₂O / Heating

With hydrogenchloride; In water;

DOI:10.1248/cpb.32.2536

upstream raw materials:

potassium thioacyanate

2-amino-4'-fluoroacetophenone hydrochloride

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

Downstream raw materials:

1-methyl-2-(methylthio)-4-(4-fluorophenyl)-5-(1-carbethoxy-1,4-dihydro-4-pyridyl)imidazole

4-(4-fluorophenyl)-1-methyl-2-(methylsulfanyl)-1H-imidazole