3-Methyl-5-phenyl-1,2,4-thiadiazole

Base Information

• Chemical Name: 3-Methyl-5-phenyl-1,2,4-thiadiazole
• CAS No.: 50483-77-7
• Molecular Formula: C9H8 N2 S
• Molecular Weight: 176.242
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60383886
• Nikkaji Number: J1.919.083H
• Wikidata: Q82175692
• Mol file: 50483-77-7.mol

Synonyms:3-methyl-5-phenyl-1,2,4-thiadiazole;50483-77-7;3-Methyl-5-phenyl-[1,2,4]thiadiazole;SCHEMBL6849437;DTXSID60383886;CHEBI:194902;FT-0616104

Chemical Property of 3-Methyl-5-phenyl-1,2,4-thiadiazole

Chemical Property:

• Vapor Pressure: 0.00115mmHg at 25°C
• Melting Point: 50 °C
• Boiling Point: 309.6°C at 760 mmHg
• Flash Point: 139.6°C
• PSA: 54.02000
• Density: 1.199g/cm³
• LogP: 2.51350
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.04081944
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

98%min ^*data from raw suppliers

3-METHYL-5-PHENYL-1,2,4-THIADIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NSC(=N1)C2=CC=CC=C2

Technology Process of 3-Methyl-5-phenyl-1,2,4-thiadiazole

There total 6 articles about 3-Methyl-5-phenyl-1,2,4-thiadiazole 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: 91.0%

N-<1-(Dimethylamino)ethylidene>thiobenzamide (67229-59-8) → 3-Methyl-5-phenyl-1,2,4-thiadiazole (50483-77-7)

Guidance literature:

With hydroxylamine-O-sulfonic acid; In pyridine; methanol; ethanol; for 1h; Ambient temperature; further reagent, var. conditions;

DOI:10.1021/jo01307a006

Reference yield: 52.0%

benzenecarbothioamide (2227-79-4) + acetonitrile (75-05-8,26809-02-9) → 3-Methyl-5-phenyl-1,2,4-thiadiazole (50483-77-7)

Guidance literature:

benzenecarbothioamide; acetonitrile; With aluminum (III) chloride; In acetic acid butyl ester; at 70 ℃; for 5h; Sealed tube;

With water; iodine; In acetic acid butyl ester; at 20 ℃; for 24h; chemoselective reaction; Sealed tube;

DOI:10.1039/c7ob01887h

Reference yield:

benzenecarbothioamide (2227-79-4) → 3-Methyl-5-phenyl-1,2,4-thiadiazole (50483-77-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / Ambient temperature

2: 91 percent / hydroxyl-amine-O-sulfonic acid / ethanol; methanol; pyridine / 1 h / Ambient temperature; further reagent, var. conditions

With hydroxylamine-O-sulfonic acid; In pyridine; methanol; ethanol;

DOI:10.1021/jo01307a006

upstream raw materials:

benzonitrile

5-Methyl-1,3,4-oxathiazole-2-one

N-<1-(Dimethylamino)ethylidene>thiobenzamide

N¹,N¹-dimethyl-N²-thiobenzoylacetamidine

Downstream raw materials:

4,6-dimethyl-2-phenyl-{1,3,5}triazine

2-methyl-4,6-diphenyl-1,3,5-triazine

benzonitrile

5-methyl-3-phenyl-1,2,4-thiadiazole

Refernces

• 1、 Porcal, Williams,Hernández, Paola,González, Mercedes,Ferreira, Ana,Olea-Azar, Claudio,Cerecetto, Hugo,Castro, Ana. "Heteroarylnitrones as drugs for neurodegenerative diseases: Synthesis, neuroprotective properties, and free radical scavenger properties". body text. p. 6150 - 6159. Retrieved 2009/10/23.
• 2、 Lin, Yang-i,Lang, S. A.,Petty, Sharon R.. "New Synthesis of 1,2,4-Thiadiazoles". . p. 3750 - 3753. Retrieved 2007/10/02.