Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate

Base Information

• Chemical Name: Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate
• CAS No.: 35198-73-3
• Molecular Formula: C₁₂H₁₃N₅O₆S₂
• Molecular Weight: 387.397
• European Community (EC) Number: 663-734-6

Synonyms:YTRJHQALLSGRAG-UHFFFAOYSA-N;AKOS024423938;1,2-Bis-(3-methoxycarbonyl-2-thioureido)-4-nitrobenzene;Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate

Chemical Property of Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 387.03072550
• Heavy Atom Count: 25
• Complexity: 555

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)NC(=S)NC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)OC

Technology Process of Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate

There total 2 articles about Methyl [2-({[(methoxycarbonyl)amino]carbothioyl}amino)-4-nitroanilino]carbothioylcarbamate 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:

3,4-bis-(3-methoxycarbonyl-2-thioureido)aniline (35198-74-4) + methyl chloroformate (79-22-1) + 4-Nitrophenylene-1,2-diamine (99-56-9) → 1,2-bis-(3-methoxycarbonyl-2-thioureido)-4-nitrobenzene (35198-73-3)

Guidance literature:

In acetonitrile;

Reference yield:

potassium thioacyanate (333-20-0) + methyl chloroformate (79-22-1) + 4-Nitrophenylene-1,2-diamine (99-56-9) → 1,2-bis-(3-methoxycarbonyl-2-thioureido)-4-nitrobenzene (35198-73-3)

Guidance literature:

Multistep reaction; (i) MeCN, (ii) /BRN= 608106/;

Reference yield:

iron(II) chloride tetrahydrate + 1,2-bis-(3-methoxycarbonyl-2-thioureido)-4-nitrobenzene (35198-73-3) + iron (7439-89-6) → 3,4-bis-(3-methoxycarbonyl-2-thioureido)aniline (35198-74-4)

Guidance literature:

In methanol; water;

upstream raw materials:

potassium thioacyanate

methyl chloroformate

4-Nitrophenylene-1,2-diamine

3,4-bis-(3-methoxycarbonyl-2-thioureido)aniline

Downstream raw materials:

3,4-bis-(3-methoxycarbonyl-2-thioureido)aniline

4-methoxycarbonylamino-1,2-bis-(3-methoxycarbonyl-2-thioureido)-benzene

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