1,2,4-Oxadiazole-3-carbothioamide

Base Information

• Chemical Name: 1,2,4-Oxadiazole-3-carbothioamide
• CAS No.: 39512-80-6
• Molecular Formula: C₃H₃N₃OS
• Molecular Weight: 129.142
• DSSTox Substance ID: DTXSID10389212
• Wikidata: Q82184760
• Mol file: 39512-80-6.mol

Synonyms:1,2,4-oxadiazole-3-carbothioamide;39512-80-6;SCHEMBL19065228;DTXSID10389212;MFCD00457756;AKOS000291404;BS-37532;CS-0239556;FT-0690805;EN300-215211;1,2,4-Oxadiazole-3-carbothioamide, AldrichCPR

Chemical Property of 1,2,4-Oxadiazole-3-carbothioamide

Chemical Property:

• Vapor Pressure: 0.00899mmHg at 25°C
• Refractive Index: 1.645
• Boiling Point: 265.8 °C at 760 mmHg
• PKA: 11.05±0.29(Predicted)
• Flash Point: 114.5 °C
• PSA: 97.03000
• Density: 1.514 g/cm³
• LogP: 0.40410
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 128.99968290
• Heavy Atom Count: 8
• Complexity: 107

Purity/Quality:

99%min ^*data from raw suppliers

1,2,4-Oxadiazole-3-carbothioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=NO1)C(=S)N

Technology Process of 1,2,4-Oxadiazole-3-carbothioamide

There total 2 articles about 1,2,4-Oxadiazole-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: 81.0%

orthoformic acid triethyl ester (122-51-0) + 2-Amino-2-hydroxyiminothioacetamide (39512-73-7) → 1,2,4-oxadiazole-3-carbothioamide (39512-80-6)

Guidance literature:

With boron trifluoride diethyl etherate; for 0.333333h; Ambient temperature;

DOI:10.1007/BF00474497

Reference yield:

1,2,4-oxadiazole-3-carbonitrile (39512-75-9) → 1,2,4-oxadiazole-3-carbothioamide (39512-80-6)

Guidance literature:

With hydrogen sulfide; diethylamine; In benzene;

DOI:10.1039/P19730000047

Reference yield: 67.0%

1,2,4-oxadiazole-3-carbothioamide (39512-80-6) → 4-amino-5-formamido-1,2,3-triazole (328977-78-2)

Guidance literature:

With hydrazine; In tetrahydrofuran; for 2h; Ambient temperature;

DOI:10.1007/BF00474497

upstream raw materials:

1,2,4-oxadiazole-3-carbonitrile

orthoformic acid triethyl ester

2-Amino-2-hydroxyiminothioacetamide

Downstream raw materials:

thiocarbamoyl-N-phenylformamidrazone

4-amino-5-formamido-1,2,3-triazole

Refernces