Carbamothioic acid, phenyl-, S-(4-methylphenyl) ester

Base Information

• Chemical Name: Carbamothioic acid, phenyl-, S-(4-methylphenyl) ester
• CAS No.: 66018-75-5
• Molecular Formula: C14H13NOS
• Molecular Weight: 243.329
• DSSTox Substance ID: DTXSID80391367
• Nikkaji Number: J2.049.256B
• Wikidata: Q82188788
• Mol file: 66018-75-5.mol

Synonyms:Carbamothioic acid, phenyl-, S-(4-methylphenyl) ester;66018-75-5;DTXSID80391367;AKOS024338577;S-(4-methylphenyl) phenylthiocarbamate;Phenylthiocarbamic acid S-(4-methylphenyl) ester

Chemical Property of Carbamothioic acid, phenyl-, S-(4-methylphenyl) ester

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 243.07178521
• Heavy Atom Count: 17
• Complexity: 243

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC(=O)NC2=CC=CC=C2

Technology Process of Carbamothioic acid, phenyl-, S-(4-methylphenyl) ester

There total 13 articles about Carbamothioic acid, phenyl-, S-(4-methylphenyl) ester 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%

phenyl isocyanate (103-71-9) + para-thiocresol (106-45-6) → phenyl-thiocarbamic acid S-4-methylphenyl ester (66018-75-5)

Guidance literature:

at 45 ℃; for 0.833333h;

DOI:10.1007/s00706-007-0762-7

Reference yield: 90.0%

4-methylphenyl chlorothioformate (39594-84-8) + aniline (62-53-3) → phenyl-thiocarbamic acid S-4-methylphenyl ester (66018-75-5)

Guidance literature:

In dichloromethane; for 1h; Heating;

DOI:10.1080/00304940609356001

Reference yield: 88.0%

di(p-tolyl) disulfide (103-19-5) + phenyl isocyanate (103-71-9) → phenyl-thiocarbamic acid S-4-methylphenyl ester (66018-75-5)

Guidance literature:

di(p-tolyl) disulfide; With aluminium trichloride; zinc; In water; acetonitrile; at 65 ℃; for 1.5h;

phenyl isocyanate; In water; acetonitrile; at 65 ℃; for 0.916667h;

DOI:10.1246/cl.2005.1330

upstream raw materials:

phenyl isocyanate

para-thiocresol

N-methyl-N'-phenyl-N-nitrosourea

carbon monoxide

Downstream raw materials:

4-Methyl-benzenethiol anion

phenyl isocyanate

aniline

para-thiocresol