3-Acetyl-2-sulfanylideneimidazolidin-4-one

Base Information

• Chemical Name: 3-Acetyl-2-sulfanylideneimidazolidin-4-one
• CAS No.: 32085-04-4
• Molecular Formula: C₅H₆N₂O₂S
• Molecular Weight: 158.181
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20458988
• Nikkaji Number: J1.706.984E
• Wikidata: Q82282572
• Mol file: 32085-04-4.mol

Synonyms:32085-04-4;3-Acetyl-2-sulfanylideneimidazolidin-4-one;3-Acetyl-2-thiohydantoin;3-acetylthiohydantoin;SCHEMBL10732248;DTXSID20458988;NSC819742;NSC-819742

Chemical Property of 3-Acetyl-2-sulfanylideneimidazolidin-4-one

Chemical Property:

• Melting Point: 175-176 °C
• Boiling Point: 236.3±23.0 °C(Predicted)
• PKA: 9.19±0.20(Predicted)
• PSA: 88.54000
• Density: 1.48±0.1 g/cm3(Predicted)
• LogP: -0.96560
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 158.01499861
• Heavy Atom Count: 10
• Complexity: 214

Purity/Quality:

98%Min ^*data from raw suppliers

3-acetyl-2-thioxo-4-Imidazolidinone 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Acetyl-2-sulfanylideneimidazolidin-4-one

There total 2 articles about 3-Acetyl-2-sulfanylideneimidazolidin-4-one 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: 57.0%

ammonium thiocyanate (1147550-11-5) + acetic anhydride (108-24-7) + glycine (56-40-6,18875-39-3,25718-94-9) → 3-acetyl-2-thioxoimidazolidin-4-one (32085-04-4)

Guidance literature:

for 2h; Heating;

DOI:10.1016/S0040-4020(02)00228-4

Reference yield:

→ 3-acetyl-2-thioxoimidazolidin-4-one (32085-04-4)

Guidance literature:

Glycine, ammonium thiocyanate, acetic acid anhydride;

Reference yield: 95.0%

3-phenyl-propenal (104-55-2) + 3-acetyl-2-thioxoimidazolidin-4-one (32085-04-4) → 5-[(E)-3-Phenyl-prop-2-en-(Z)-ylidene]-2-thioxo-imidazolidin-4-one (110830-19-8)

Guidance literature:

With aluminum oxide; for 72h; Ambient temperature;

upstream raw materials:

ammonium thiocyanate

acetic anhydride

glycine

Downstream raw materials:

(5Z)-5-(furan-2-ylmethylene)-2-thioxoimidazolidin-4-one

(Z)-5-(benzo[d][1,3]dioxol-5-ylmethylene)-2-thioxoimidazolidin-4-one

(5Z)-5-(4-methylbenzylidene)-2-thioxoimidazolidin-4-one

(5Z)-5-benzylidene-2-thioxo-imidazolidin-4-one