Benzenecarbothioyl isocyanate

Base Information

• Chemical Name: Benzenecarbothioyl isocyanate
• CAS No.: 3553-61-5
• Molecular Formula: C8H5NOS
• Molecular Weight: 163.2
• DSSTox Substance ID: DTXSID20487011
• Nikkaji Number: J2.547.758H
• Mol file: 3553-61-5.mol

Synonyms:Benzenecarbothioyl isocyanate;Thiobenzoyl isocyanate;3553-61-5;SCHEMBL24662981;DTXSID20487011

Chemical Property of Benzenecarbothioyl isocyanate

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 163.00918496
• Heavy Atom Count: 11
• Complexity: 190

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=S)N=C=O

Technology Process of Benzenecarbothioyl isocyanate

There total 9 articles about Benzenecarbothioyl isocyanate 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:

triphenyl phosphite (101-02-0) + 5-phenyl-3H-1,2,4-dithiazole-3-one (7047-10-1) → O,O,O-triphenyl phosphorothioate (597-82-0) + thiobenzoyl isocyanate (3553-61-5)

Guidance literature:

In acetonitrile; at 25 ℃; Solvent; Kinetics;

DOI:10.1039/c2ob26460a

Reference yield:

5-phenyl-3H-1,2,4-dithiazole-3-one (7047-10-1) → thiobenzoyl isocyanate (3553-61-5)

Guidance literature:

With triphenylphosphine; In chloroform; at 0 ℃;

Reference yield:

tri-(3-chlorophenyl) phosphite (32116-16-8) + 5-phenyl-3H-1,2,4-dithiazole-3-one (7047-10-1) → thiophosphoric acid O,O',O''-tris-(3-chloro-phenyl ester) + thiobenzoyl isocyanate (3553-61-5)

Guidance literature:

In acetonitrile; at 25 ℃;

DOI:10.1039/c2ob26460a

upstream raw materials:

5-phenyl-3H-1,2,4-dithiazole-3-one

benzenecarbothioamide

2-phenylthiazoline-4,5-dione

triphenyl phosphite

Downstream raw materials:

2,5-diphenylthiazol-4(5H)-one

6-Amino-4-oxo-2-phenyl-4H-1,3-thiazin-5-carbonsaeure-ethylester

6-Hydroxy-4-oxo-2-phenyl-4H-1,3-thiazin-5-carbonsaeure-ethylester

N-Thiobenzoyl-phenylmalonsaeure-methylester-amid

Refernces

• 1、 Morita, Mikio,Hari, Yoshiyuki,Iguchi, Tomoe,Aoyama, Toyohiko. "Facile synthesis of 2-azaazulenes from thiobenzoyl isocyanates using trimethylsilyldiazomethane". . p. 1753 - 1758. Retrieved 2008/09/17.
• 2、 Goerdeler, Joachim,Tiedt, Marie-Louise,Nandi, Kumaresh. "Thioacyl Isocyanates, XV. Reaction with Nucleophilic C-Compounds". . p. 2713 - 2722. Retrieved 2007/10/02.