Ethyl 2-(butylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 2-(butylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate
• CAS No.: 59898-41-8
• Molecular Formula: C14H22N2O2S2
• Molecular Weight: 314.4667
• NSC Number: 280490
• DSSTox Substance ID: DTXSID70392505

Synonyms:59898-41-8;NSC280490;DTXSID70392505;ethyl 2-(butylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate;AKOS000972564;NSC-280490

Chemical Property of Ethyl 2-(butylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

Chemical Property:

• Vapor Pressure: 5.51E-07mmHg at 25°C
• Boiling Point: 411.6°Cat760mmHg
• Flash Point: 202.7°C
• Density: 1.186g/cm³
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 314.11227030
• Heavy Atom Count: 20
• Complexity: 339

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCNC(=S)NC1=C(C(=C(S1)C)C)C(=O)OCC

Technology Process of Ethyl 2-(butylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate

There total 3 articles about Ethyl 2-(butylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate 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: 79.0%

ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate (85716-85-4) + N-butylamine (109-73-9,85404-21-3) → 2-(3-butyl-thioureido)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester (59898-41-8)

Guidance literature:

In dichloromethane; at 20 ℃; for 0.25h;

Reference yield:

2-amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester (4815-24-1) → 2-(3-butyl-thioureido)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester (59898-41-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 79 percent / CH₂Cl₂ / 0.25 h / 20 °C

In dichloromethane;

Reference yield:

→ 2-(3-butyl-thioureido)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester (59898-41-8)

Guidance literature:

entspr. Thiophen, n-Butylisothiocyanat;

DOI:10.1002/jps.2600650507

upstream raw materials:

ethyl 2-isothiocyanato-4,5-dimethylthiophene-3-carboxylate

N-butylamine

2-amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester

Downstream raw materials:

3-butyl-5,6-dimethyl-2-thioxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-one

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