4-Isothiazolecarboxamide, 5-(((butylamino)carbonyl)amino)-3-methyl-N-(4-(methylthio)phenyl)-

Base Information

• Chemical Name: 4-Isothiazolecarboxamide, 5-(((butylamino)carbonyl)amino)-3-methyl-N-(4-(methylthio)phenyl)-
• CAS No.: 154807-57-5
• Molecular Formula: C₁₇H₂₂N₄O₂S₂
• Molecular Weight: 378.519
• DSSTox Substance ID: DTXSID10165730
• Nikkaji Number: J494.583B
• Wikidata: Q83034962
• Mol file: 154807-57-5.mol

Synonyms:3-Methyl-5-n-butylureidoisothiazole-4-carboxylic acid p-methylthioanilide;4-Isothiazolecarboxamide, 5-(((butylamino)carbonyl)amino)-3-methyl-N-(4-(methylthio)phenyl)-;5-(((Butylamino)carbonyl)amino)-3-methyl-N-(4-(methylthio)phenyl)-4-isothiazolecarboxamide;154807-57-5;DTXSID10165730;C17H22N4O2S2;C17-H22-N4-O2-S2;LS-86292;5-(3-Butylureido)-N-[4-(methylthio)phenyl]-3-methylisothiazole-4-carboxamide

Chemical Property of 4-Isothiazolecarboxamide, 5-(((butylamino)carbonyl)amino)-3-methyl-N-(4-(methylthio)phenyl)-

Chemical Property:

• Vapor Pressure: 3.21E-07mmHg at 25°C
• Boiling Point: 418.7°Cat760mmHg
• Flash Point: 207°C
• Density: 1.29g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 378.11841830
• Heavy Atom Count: 25
• Complexity: 444

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCNC(=O)NC1=C(C(=NS1)C)C(=O)NC2=CC=C(C=C2)SC

Technology Process of 4-Isothiazolecarboxamide, 5-(((butylamino)carbonyl)amino)-3-methyl-N-(4-(methylthio)phenyl)-

There total 4 articles about 4-Isothiazolecarboxamide, 5-(((butylamino)carbonyl)amino)-3-methyl-N-(4-(methylthio)phenyl)- 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: 45.0%

p-methylthioanilide of 3-methyl-5-aminoisothiazole-4-carboxylic acid (154807-54-2) + n-butyl isocyanide (111-36-4) → p-methylthioanilide of 3-methyl-5-n-butylureidoisothiazole-4-carboxylic acid (154807-57-5)

Guidance literature:

With N,N-dimethyl-formamide; In benzene; for 24h; Heating;

Reference yield:

5-amino-3-methyl-4-isothiazolecarboxylic acid chloride (154807-47-3) → p-methylthioanilide of 3-methyl-5-n-butylureidoisothiazole-4-carboxylic acid (154807-57-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / benzene / 1 h / Heating

2: 45 percent / DMF / benzene / 24 h / Heating

With N,N-dimethyl-formamide; In benzene;

Reference yield:

4-methylsulfanylaniline (104-96-1) → p-methylthioanilide of 3-methyl-5-n-butylureidoisothiazole-4-carboxylic acid (154807-57-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 83 percent / benzene / 1 h / Heating

2: 45 percent / DMF / benzene / 24 h / Heating

With N,N-dimethyl-formamide; In benzene;

upstream raw materials:

p-methylthioanilide of 3-methyl-5-aminoisothiazole-4-carboxylic acid

n-butyl isocyanide

5-amino-3-methyl-4-isothiazolecarboxylic acid chloride

4-methylsulfanylaniline