1-(Methyldithiocarbonyl)imidazole

Base Information

• Chemical Name: 1-(Methyldithiocarbonyl)imidazole
• CAS No.: 74734-11-5
• Molecular Formula: C5H6 N2 S2
• Molecular Weight: 158.248
• Hs Code.: 2933290090
• European Community (EC) Number: 627-768-5
• DSSTox Substance ID: DTXSID40453753
• Nikkaji Number: J914.210J
• Wikidata: Q82274979
• ChEMBL ID: CHEMBL3086193
• Mol file: 74734-11-5.mol

Synonyms:1-(Methyldithiocarbonyl)imidazole;74734-11-5;methyl imidazole-1-carbodithioate;1H-Imidazole-1-carbodithioic acid methyl ester;1-methylsulfanylcarbothioyl-1H-imidazole;1H-Imidazole-1-carbodithioic acid, methyl ester;SCHEMBL4927816;CHEMBL3086193;DTXSID40453753;ZSKBYJIWBCCFMF-UHFFFAOYSA-N;1-(meth-yldithiocarbonyl)imidazole;Methyl 1h-imidazole-1-carbodithioate;MFCD09750466;1-(Methyldithiocarbonyl)imidazole, 97%;imidazole-1-carbodithioic acid methyl ester;CS-0259139;EN300-7247412;(1H-Imidazole-1-yl)dithioformic acid methyl ester;J-640102

Chemical Property of 1-(Methyldithiocarbonyl)imidazole

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 29-33 °C
• Refractive Index: n20/D 1.6741
• Boiling Point: 285.36°C at 760 mmHg
• PKA: 2.19±0.10(Predicted)
• Flash Point: 110 °C
• PSA: 75.21000
• Density: 1.294 at 25 °C
• LogP: 1.37910
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly)
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 157.99724055
• Heavy Atom Count: 9
• Complexity: 116

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-(Methyldithiocarbonyl)imidazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=S)N1C=CN=C1
• Uses: 1-(Methyldithiocarbonyl)imidazole is a thiocarbonyl transfer agent used in the synthesis of 3,5- and 1,3,5-substituted 2-thiohydantoins.

Technology Process of 1-(Methyldithiocarbonyl)imidazole

There total 4 articles about 1-(Methyldithiocarbonyl)imidazole 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: 93.0%

methyl benzimidazol-2-yl tri-thiocarbonate (74734-02-4) → 1H-imidazole-1-carbodithioic acid methyl ester (74734-11-5) + Benzimidazol-2-thiol (134469-07-1)

Guidance literature:

With 1H-imidazole; triethylamine; In acetone;

DOI:10.1039/P19800000762

Reference yield: 86.0%

1H-imidazole (288-32-4) + methyl benzimidazol-2-yl tri-thiocarbonate (74734-02-4) → 1H-imidazole-1-carbodithioic acid methyl ester (74734-11-5) + Benzimidazol-2-thiol (134469-07-1)

Guidance literature:

With triethylamine; In acetone; Heating;

DOI:10.1039/P19800000762

Reference yield:

methyl benzothiazol-2-yl trithiocarbonate (74765-68-7) → 1H-imidazole-1-carbodithioic acid methyl ester (74734-11-5) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8)

Guidance literature:

With 1H-imidazole; triethylamine; In acetone; Heating;

DOI:10.1039/P19800000762

upstream raw materials:

1H-imidazole

methyl benzothiazol-2-yl trithiocarbonate

methyl benzimidazol-2-yl tri-thiocarbonate

Downstream raw materials:

O-2,4,6-trimethylphenyl-S-methyldithiocarbonate

S-methyl O-benzyl dithiocarbonate

1,3-di-pyridin-2-yl-thiourea

1,3-dihexadecylthiourea

Refernces