5-Ethyl-1-isobutyl-6-(phenylthio)-2-thiouracil

Base Information

• Chemical Name: 5-Ethyl-1-isobutyl-6-(phenylthio)-2-thiouracil
• CAS No.: 136160-39-9
• Molecular Formula: C16H20N2OS2
• Molecular Weight: 320.4728
• DSSTox Substance ID: DTXSID90159718
• Nikkaji Number: J925.450A
• ChEMBL ID: CHEMBL135996
• Mol file: 136160-39-9.mol

Synonyms:5-Ethyl-1-isobutyl-6-(phenylthio)-2-thiouracil;136160-39-9;1-i-Bu-6PhS-5Et2thio U;CHEMBL135996;5-Ethyl-1-isobutyl-6-(phenylthio)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one;DTXSID90159718;BDBM50004143;5-ethyl-1-isobutyl-6-phenylsulfanyl-2-thioxo-pyrimidin-4-one;1-Isobutyl-2-thioxo-5-ethyl-6-(phenylthio)-1,2-dihydropyrimidin-4(3H)-one;5-Ethyl-1-isobutyl-6-phenylsulfanyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one

Chemical Property of 5-Ethyl-1-isobutyl-6-(phenylthio)-2-thiouracil

Chemical Property:

• Density: 1.23g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 320.10170561
• Heavy Atom Count: 21
• Complexity: 440

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(N(C(=S)NC1=O)CC(C)C)SC2=CC=CC=C2

Technology Process of 5-Ethyl-1-isobutyl-6-(phenylthio)-2-thiouracil

There total 2 articles about 5-Ethyl-1-isobutyl-6-(phenylthio)-2-thiouracil 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:

5-ethyl-2-thiouracil (34171-37-4) → 5-Ethyl-1-isopropoxymethyl-6-phenylsulfanyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one (136160-39-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) (NH₄)2SO₄, 1,1,1,3,3,3-hexamethyldisilazane, 2.) CsI / 1.) reflux, 15 h, 2.) MeCN, reflux, 2 h

2: 1.) lithium diisopropylamide (LDA) / 1.) THF, -70 deg C, 1 h, 2.) THF, -70 deg C, 1 h

With ammonium sulfate; isocyanate de chlorosulfonyle; 1,1,1,3,3,3-hexamethyl-disilazane; lithium diisopropyl amide;

DOI:10.1021/jm00103a009

Reference yield:

5-Ethyl-1-isopropoxymethyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one (144410-14-0) + diphenyldisulfane (882-33-7) → 5-Ethyl-1-isopropoxymethyl-6-phenylsulfanyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one (136160-39-9)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, -70 deg C, 1 h, 2.) THF, -70 deg C, 1 h;

DOI:10.1021/jm00103a009

Reference yield: 81.0%

5-Ethyl-1-isopropoxymethyl-6-phenylsulfanyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one (136160-39-9) → 5-Ethyl-1-isopropoxymethyl-6-phenylsulfanyl-1H-pyrimidine-2,4-dione (136160-38-8)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide; for 1h; Ambient temperature;

DOI:10.1021/jm00103a009

upstream raw materials:

5-Ethyl-1-isopropoxymethyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one

diphenyldisulfane

5-ethyl-2-thiouracil

Downstream raw materials:

5-Ethyl-1-isopropoxymethyl-6-phenylsulfanyl-1H-pyrimidine-2,4-dione

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