Methyl carbamothioylformate

Base Information

• Chemical Name: Methyl carbamothioylformate
• CAS No.: 86563-22-6
• Molecular Formula: C₃H₅NO₂S
• Molecular Weight: 119.144
• Hs Code.: 2930909090
• European Community (EC) Number: 865-607-2
• DSSTox Substance ID: DTXSID60575128
• Wikidata: Q82464373
• Mol file: 86563-22-6.mol

Synonyms:methyl carbamothioylformate;86563-22-6;methyl 2-amino-2-sulfanylideneacetate;Acetic acid, aminothioxo-, methyl ester;methyl 2-amino-2-thioxoacetate;methylcarbamothioylformate;SCHEMBL2592313;SCHEMBL25098484;DTXSID60575128;BOOOPNVCLWZMAH-UHFFFAOYSA-N;Methyl amino(sulfanylidene)acetate;AKOS006309586;EN300-81712;Acetic acid,aminothioxo-,methyl ester (9CI)

Chemical Property of Methyl carbamothioylformate

Chemical Property:

• Melting Point: 83-85 °C
• Boiling Point: 181.3±23.0 °C(Predicted)
• PKA: 11.25±0.29(Predicted)
• PSA: 84.41000
• Density: 1.320±0.06 g/cm3(Predicted)
• LogP: 0.14580
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 119.00409958
• Heavy Atom Count: 7
• Complexity: 101

Purity/Quality:

99% ^*data from raw suppliers

methylcarbamothioylformate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C(=S)N

Technology Process of Methyl carbamothioylformate

There total 1 articles about Methyl carbamothioylformate 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:

methyl cyanoformate (17640-15-2) → Thioxamidsaeure-methylester (86563-22-6)

Guidance literature:

With hydrogen sulfide;

Reference yield: 80.0%

Thioxamidsaeure-methylester (86563-22-6) + 4-Nitrobenzamidrazon (81945-84-8) → 6-Amino-3-(4-nitrophenyl)-1,2,4-triazin-5(2H)-on (96355-53-2)

Guidance literature:

With triethylamine; In methanol; 1) 3 h, reflux; 2) 16 h, room temp.;

Reference yield: 79.0%

Thioxamidsaeure-methylester (86563-22-6) + benzamidrazone (28819-30-9) → 6-Amino-5-oxo-3-phenyl-2,5-dihydro-1,2,4-triazine (89730-53-0)

Guidance literature:

In methanol; for 72h;

upstream raw materials:

methyl cyanoformate

Downstream raw materials:

6-Amino-3-(4-methylphenyl)-1,2,4-triazin-5(2H)-on

6-Amino-3-(4-nitrophenyl)-1,2,4-triazin-5(2H)-on

4-methyl-5-C-(2,3-O-isopropylidene-5-O-trityl-β-D-ribofuranosyl)thiazole

6-Amino-3-cyclohexyl-1,2,4-triazin-5(2H)-on