6-Imino-2-methylsulfanyl-1-phenylpyrimidine-5-carbonitrile

Base Information

• Chemical Name: 6-Imino-2-methylsulfanyl-1-phenylpyrimidine-5-carbonitrile
• CAS No.: 6517-32-4
• Molecular Formula: C12H10N4S
• Molecular Weight: 242.2996
• DSSTox Substance ID: DTXSID80410163
• Wikidata: Q82216245
• Mol file: 6517-32-4.mol

Synonyms:6517-32-4;6-Imino-2-(methylthio)-1-phenyl-1,6-dihydropyrimidine-5-carbonitrile;6-imino-2-methylsulfanyl-1-phenylpyrimidine-5-carbonitrile;DTXSID80410163

Chemical Property of 6-Imino-2-methylsulfanyl-1-phenylpyrimidine-5-carbonitrile

Chemical Property:

• Vapor Pressure: 1.8E-05mmHg at 25°C
• Boiling Point: 363.4°Cat760mmHg
• Flash Point: 173.6°C
• Density: 1.26g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 242.06261751
• Heavy Atom Count: 17
• Complexity: 423

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: CSC1=NC=C(C(=N)N1C2=CC=CC=C2)C#N

Technology Process of 6-Imino-2-methylsulfanyl-1-phenylpyrimidine-5-carbonitrile

There total 4 articles about 6-Imino-2-methylsulfanyl-1-phenylpyrimidine-5-carbonitrile 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: 46.0%

PVS (5535-48-8) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-<2-(phenylsulfonyl)ethyl>cyclohexanone (6517-32-4)

Guidance literature:

cyclohexanone; With morpholine; toluene-4-sulfonic acid; In toluene; for 1h; Reflux; Inert atmosphere;

PVS; In toluene; at 20 ℃; Reflux; Inert atmosphere;

With water; sodium acetate; acetic acid; for 2h; Reflux;

DOI:10.1016/j.tet.2010.03.107

Reference yield:

4-[2-(2-benzenesulfonyl-ethyl)-cyclohex-1-enyl]-morpholine (6694-80-0) → 2-<2-(phenylsulfonyl)ethyl>cyclohexanone (6517-32-4)

Guidance literature:

With sodium acetate; In acetic acid;

DOI:10.1016/0040-4020(67)85098-1

Reference yield:

2-chloroethyl phenyl sulfone (938-09-0) + 4-cyclohexen-1-ylmorpholine (670-80-4) → 2-<2-(phenylsulfonyl)ethyl>cyclohexanone (6517-32-4)

Guidance literature:

Multistep reaction; (i), (ii) aq. HCl;

DOI:10.1016/0040-4020(67)85098-1

upstream raw materials:

2-chloroethyl phenyl sulfone

4-cyclohexen-1-ylmorpholine

4-[2-(2-benzenesulfonyl-ethyl)-cyclohex-1-enyl]-morpholine

PVS

Downstream raw materials:

2-(2-benzenesulfonylethyl)-1-ethenylcyclohexanol

2-<5-oxo-2-(phenylsulfonyl)hexyl>cyclohexanone

6-(2-Benzenesulfonyl-hex-5-enyl)-1,4-dioxa-spiro[4.5]decane

2-<2-(phenylsulfonyl)-5-hexenyl>cyclohexanone