6-Methyl-5-[(piperidin-1-yl)methyl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

Base Information

• Chemical Name: 6-Methyl-5-[(piperidin-1-yl)methyl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
• CAS No.: 29228-83-9
• Molecular Formula: C₁₁H₁₇N₃OS
• Molecular Weight: 239.341
• NSC Number: 34040
• DSSTox Substance ID: DTXSID60392615
• Nikkaji Number: J2.860.223E
• Mol file: 29228-83-9.mol

Synonyms:29228-83-9;NSC34040;DTXSID60392615;NSC-34040;2-Thioxo-5-(piperidinomethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-4-one;6-Methyl-5-[(piperidin-1-yl)methyl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

Chemical Property of 6-Methyl-5-[(piperidin-1-yl)methyl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.25g/cm³
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.10923335
• Heavy Atom Count: 16
• Complexity: 345

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=C(C(=O)NC(=S)N1)CN2CCCCC2

Technology Process of 6-Methyl-5-[(piperidin-1-yl)methyl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one

There total 2 articles about 6-Methyl-5-[(piperidin-1-yl)methyl]-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one 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: 64.2%

piperidine (110-89-4) + 6-methyl-2-thiouracil (56-04-2,91795-77-6) + formaldehyd (50-00-0,30525-89-4,61233-19-0) → C-5-Piperidinomethylene-6-methyl-2-thiouracil (29228-83-9)

Guidance literature:

In ethanol; water; 1.) reflux, 3 h, 2.) room temp., 24 h;

DOI:10.1007/BF00773107

Reference yield:

piperidine (110-89-4) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-mercapto-6-methylpyrimidin-4(3H)-one (56-04-2) → 5-piperidinomethyl-6-methyl-2-thiouracil (29228-83-9)

Guidance literature:

In ethanol; for 48h; Reflux;

DOI:10.1016/j.tetlet.2010.05.094

Reference yield:

C-5-Piperidinomethylene-6-methyl-2-thiouracil (29228-83-9) → 5-(benzylmercapto-methyl)-6-methyl-3H-pyrimidin-4-one

Guidance literature:

Multi-step reaction with 2 steps

1: Raney nickel; aqueous NH₃

2: CH₃I / und anschliessend mit Phenylmethanthiol

With ammonium hydroxide; nickel; methyl iodide;

DOI:10.1021/ja01638a040

upstream raw materials:

piperidine

6-methyl-2-thiouracil

formaldehyd

2-mercapto-6-methylpyrimidin-4(3H)-one