5-Methylisoxazole-3-carbothioamide

Base Information

• Chemical Name: 5-Methylisoxazole-3-carbothioamide
• CAS No.: 77358-26-0
• Molecular Formula: C5H6 N2 O S
• Molecular Weight: 142.181
• Hs Code.: 2934999090
• NSC Number: 18367
• DSSTox Substance ID: DTXSID70384081
• Nikkaji Number: J3.238.198G
• Mol file: 77358-26-0.mol

Synonyms:5-Methylisoxazole-3-carbothioamide;77358-26-0;5-methyl-1,2-oxazole-3-carbothioamide;5-Methylisoxazole-3-thiocarboxamide;NSC18367;5-methyl-isoxazole-3-carbothioic acid amide;SCHEMBL3550338;DTXSID70384081;FACDYZJWOVXDHC-UHFFFAOYSA-N;5-methyl-isoxazole-3-carbothioamide;CDA35826;STR07527;MFCD00173804;NSC-18367;AKOS006229616;CS-0280745;FT-0620663;EN300-1836218

Chemical Property of 5-Methylisoxazole-3-carbothioamide

Chemical Property:

• Vapor Pressure: 0.000822mmHg at 25°C
• Melting Point: 169 °C
• Boiling Point: 305℃
• Flash Point: 139℃
• PSA: 84.14000
• Density: 1.312
• LogP: 1.31750
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 142.02008399
• Heavy Atom Count: 9
• Complexity: 128

Purity/Quality:

98%min ^*data from raw suppliers

5-Methylisoxazole-3-thiocarboxamide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NO1)C(=S)N

Technology Process of 5-Methylisoxazole-3-carbothioamide

There total 2 articles about 5-Methylisoxazole-3-carbothioamide 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:

5-methyl-isoxazole-3-carbothioic acid amide (3445-52-1) → 5-methyl-isoxazole-3-carbothioic acid amide (77358-26-0)

Guidance literature:

With Lawessons reagent; In toluene; for 5h; Heating;

DOI:10.1021/jm980413z

Reference yield:

5-methyl-1,2-oxazole-3-carbonitrile (57351-99-2) → 5-methyl-isoxazole-3-carbothioic acid amide (77358-26-0)

Guidance literature:

With hydrogen sulfide; ammonia;

DOI:10.1021/jo01370a009

Reference yield: 61.0%

5-methyl-isoxazole-3-carbothioic acid amide (77358-26-0) + methyl 4-(2-bromobutanoyl)benzoate → methyl 4-(5-ethyl-2-(5-methylisoxazol-3-yl)thiazol-4-yl)benzoate

Guidance literature:

In methanol; at 120 ℃; for 1h; Microwave irradiation;

upstream raw materials:

5-methyl-1,2-oxazole-3-carbonitrile

5-methyl-isoxazole-3-carbothioic acid amide

Downstream raw materials:

(S)-2-(2-Benzoyl-phenylamino)-3-(4-{2-[5-methyl-2-(5-methyl-isoxazol-3-yl)-thiazol-4-yl]-ethoxy}-phenyl)-propionic acid methyl ester

3-Isopropyl-6-(5-methyl-3-isoxazolyl)-2-phenyl-2,3-dihydro-4H-1,3,5-thiadiazin-4-on

Ethyl 2-(5-methyl-3-isoxazolyl)-1,3-thiazole-4-carboxylate

Refernces