Carbamothioic acid, phenyl-, S-(1-methylethyl) ester

Base Information

• Chemical Name: Carbamothioic acid, phenyl-, S-(1-methylethyl) ester
• CAS No.: 10129-28-9
• Molecular Formula: C10H13NOS
• Molecular Weight: 195.285
• European Community (EC) Number: 667-391-3
• DSSTox Substance ID: DTXSID00401194
• Nikkaji Number: J2.156.224F
• Wikidata: Q82204247
• Mol file: 10129-28-9.mol

Synonyms:S-propan-2-yl N-phenylcarbamothioate;10129-28-9;Carbamothioic acid, phenyl-, S-(1-methylethyl) ester;S-isopropyl phenylthiocarbamate;SCHEMBL11403686;DTXSID00401194;AKOS024335384;AL-398/40897049

Chemical Property of Carbamothioic acid, phenyl-, S-(1-methylethyl) ester

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 195.07178521
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)SC(=O)NC1=CC=CC=C1

Technology Process of Carbamothioic acid, phenyl-, S-(1-methylethyl) ester

There total 5 articles about Carbamothioic acid, phenyl-, S-(1-methylethyl) 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: 96.0%

sodium isopropylxanthate (140-93-2) + aniline sulfate (2424-53-5) → phenyl-thiocarbamic acid S-iso-propyl ester (10129-28-9)

Guidance literature:

sodium isopropylxanthate; aniline sulfate; With dihydrogen peroxide; In water; at 40 ℃; for 1h; Green chemistry;

With sulfuric acid; In water; at 100 ℃; for 2h; pH=7; Green chemistry;

DOI:10.1007/s00706-013-1083-7

Reference yield: 64.0%

carbon monoxide (201230-82-2) + 2-propanethiol (75-33-2) + aniline (62-53-3) → phenyl-thiocarbamic acid S-iso-propyl ester (10129-28-9)

Guidance literature:

With selenium; triethylamine; at 20 ℃; for 10h; under 760 Torr;

DOI:10.1246/cl.2005.606

Reference yield: 57.0%

carbon monoxide (201230-82-2) + nitrobenzene (98-95-3,26969-40-4) + 2-propanethiol (75-33-2) → phenyl-thiocarbamic acid S-iso-propyl ester (10129-28-9)

Guidance literature:

With selenium; triethylamine; at 60 ℃; for 10h; under 6000.48 Torr;

DOI:10.1055/s-2005-869839

upstream raw materials:

phenyl isocyanate

2-propanethiol

carbon monoxide

aniline

Refernces

• 1、 Zhang, Xiaopeng,Lu, Shiwei. "A novel one-pot solvent-free, triethylamine-assisted, selenium-catalyzed synthesis of thiocarbamates from nitroarenes, carbon monoxide, and thiols". . p. 1535 - 1538. Retrieved 2005.
• 2、 Zhang, Xiaopeng,Lu, Shiwei. "One-pot direct synthesis of thiocarbamates from aniline, carbon monoxide, and thiols catalyzed by selenium". . p. 3291 - 3299. Retrieved 2007.