Carbamothioic acid, phenyl-, S-phenyl ester

Base Information

• Chemical Name: Carbamothioic acid, phenyl-, S-phenyl ester
• CAS No.: 4910-32-1
• Molecular Formula: C13H11NOS
• Molecular Weight: 229.302
• NSC Number: 206451
• UNII: B17YCN17G4
• DSSTox Substance ID: DTXSID30197694
• Nikkaji Number: J482.530F
• Wikidata: Q83070484
• Mol file: 4910-32-1.mol

Synonyms:S-phenyl N-phenylcarbamothioate;4910-32-1;Carbamothioic acid, phenyl-, S-phenyl ester;Carbamothioic acid, phenyl-, S-phenyl ester (9CI);S-phenyl phenylcarbamothioate;B17YCN17G4;S-Phenyl N-(phenyl)thiocarbamate;NSC-206451;NSC206451;NSC 206451;AI3-26894;S-phenyl phenylthiocarbamate;UNII-B17YCN17G4;S-PHENYL THIOCARBANILATE;SCHEMBL5215152;DTXSID30197694;CARBANILIC ACID, THIO-, S-PHENYL ESTER;AL-398/11311203;CARBAMOTHIOIC ACID, N-PHENYL-, S-PHENYL ESTER

Chemical Property of Carbamothioic acid, phenyl-, S-phenyl ester

Chemical Property:

• Density: 1.23g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 229.05613515
• Heavy Atom Count: 16
• Complexity: 220

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=O)SC2=CC=CC=C2

Technology Process of Carbamothioic acid, phenyl-, S-phenyl ester

There total 25 articles about Carbamothioic acid, phenyl-, S-phenyl 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: 91.0%

phenyl isocyanate (103-71-9) + thiophenol (108-98-5) → 1,3-diphenylcarbamothioate (4910-32-1)

Guidance literature:

at 45 ℃; for 0.583333h;

DOI:10.1007/s00706-007-0762-7

Reference yield: 89.0%

N-methyl-N'-phenyl-N-nitrosourea (21561-99-9) + thiophenol (108-98-5) → 1,3-diphenylcarbamothioate (4910-32-1)

Guidance literature:

In acetonitrile; for 16h; Heating;

DOI:10.1246/bcsj.58.2143

Reference yield: 88.0%

phenyl chlorothioformate (13464-19-2) + aniline (62-53-3) → 1,3-diphenylcarbamothioate (4910-32-1)

Guidance literature:

In dichloromethane; for 1h; Heating;

DOI:10.1080/00304940609356001

upstream raw materials:

phenyl isocyanate

thiophenol

phenyl chlorothioformate

aniline

Downstream raw materials:

pyrrolidine-1-carboxylic acid phenylamide

N-phenyl-1H-imidazole-1-carboxamide

N-phenyl-N'-(pyrid-2-yl)urea

3,4-dihydro-2H-quinoline-1-carboxylic acid anilide

Refernces

• 1、 Ismailani, Uzair S.,Munch, Maxime,Mair, Braeden A.,Rotstein, Benjamin H.. "Interrupted aza-Wittig reactions using iminophosphoranes to synthesize 11C-carbonyls". supporting information. p. 5266 - 5269. Retrieved 2021/06/06.
• 2、 Wu, Shengfeng,Lei, Xiaofang,Fan, Erkang,Sun, Zhihua. "Thermolysis-Induced Two- or Multicomponent Tandem Reactions Involving Isocyanides and Sulfenic-Acid-Generating Sulfoxides: Access to Diverse Sulfur-Containing Functional Scaffolds". supporting information. p. 522 - 525. Retrieved 2018/02/10.