4-Phenyl-1,2,5-thiadiazol-3(2H)-one

Base Information

• Chemical Name: 4-Phenyl-1,2,5-thiadiazol-3(2H)-one
• CAS No.: 5728-12-1
• Molecular Formula: C8H6N2OS
• Molecular Weight: 178.214
• DSSTox Substance ID: DTXSID60506992
• Wikidata: Q82362985
• Mol file: 5728-12-1.mol

Synonyms:5728-12-1;4-Phenyl-1,2,5-thiadiazol-3(2H)-one;SCHEMBL9451310;DTXSID60506992;GLKNXXLWVDKKNI-UHFFFAOYSA-N;4-phenyl-1,2,5-thiadiazol-3-one;4-phenyl-[1,2,5]thiadiazol-3-one;3-hydroxy-4-phenyl-1,2,5-thiadiazole;FT-0702002

Chemical Property of 4-Phenyl-1,2,5-thiadiazol-3(2H)-one

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.02008399
• Heavy Atom Count: 12
• Complexity: 221

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NSNC2=O

Technology Process of 4-Phenyl-1,2,5-thiadiazol-3(2H)-one

There total 9 articles about 4-Phenyl-1,2,5-thiadiazol-3(2H)-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: 85.0%

sulphur dichloride + Phenylglycinamid (700-63-0) → 4-phenyl-[1,2,5]thiadiazol-3-ol (5728-12-1)

Guidance literature:

In N-methyl-acetamide;

Reference yield: 35.0%

Phenylglycinamid (700-63-0) → 4-Phenyl-[1,2,5]thiadiazol-3-one (5728-12-1)

Guidance literature:

With pyridine; thionyl chloride; N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide; In water; acetonitrile; for 3h;

DOI:10.1016/S0040-4020(01)89437-0

Reference yield: 32.0%

1,3-Diphenylpropanone (102-04-5) → 3,5-diphenyl-[1,2,4]thiadiazole (4115-15-5) + 3-benzoyl-4-phenyl-1,2,5-thiadiazole (77989-16-3) + 4-phenyl-[1,2,5]thiadiazol-3-ol (5728-12-1) + 3-benzyl-4-phenyl-[1,2,5]thiadiazole (71472-50-9)

Guidance literature:

With sulfur nitride; In toluene; for 24h; Heating;

upstream raw materials:

Phenylglycinamid

2-(benzylamino)-2-phenylacetamide

1,3-Diphenylpropanone

1-styrenyloxytrimethylsilane

Downstream raw materials:

2-(3-tert-butylamino-2-hydroxy-propyl)-4-phenyl-[1,2,5]thiadiazol-3-one

2-(2-hydroxy-3-isopropylamino-propyl)-4-phenyl-[1,2,5]thiadiazol-3-one

Methyl 3-Phenyl-4-acetoamidoisothiazole-5-carboxylate

3-Phenyl-4-acetoamidoisothiazole-5-carboxylic acid