3-allyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one

Base Information

• Chemical Name: 3-allyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one
• CAS No.: 120079-81-4
• Molecular Formula: C₉H₈N₂OS₂
• Molecular Weight: 224.307
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50429323
• Wikidata: Q82242326
• Mol file: 120079-81-4.mol

Synonyms:3-allyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one;120079-81-4;3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one;IGFHWSNDYCOUBD-UHFFFAOYSA-;DTXSID50429323;AKOS000124062;AKOS005137310;CS-0241891;EN300-24028;Z55666277;3-(Prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one;InChI=1/C9H8N2OS2/c1-2-4-11-8(12)7-6(3-5-14-7)10-9(11)13/h2-3,5H,1,4H2,(H,10,13)

Chemical Property of 3-allyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one

Chemical Property:

• PSA: 101.93000
• LogP: 1.93270
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 224.00780523
• Heavy Atom Count: 14
• Complexity: 293

Purity/Quality:

97% ^*data from raw suppliers

3-ALLYL-2-MERCAPTOTHIENO[3,2-D]PYRIMIDIN-4(3H)-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCN1C(=O)C2=C(C=CS2)NC1=S

Technology Process of 3-allyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-one

There total 1 articles about 3-allyl-2-mercaptothieno[3,2-d]pyrimidin-4(3H)-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:

Methyl 3-aminothiophene-2-carboxylate (22288-78-4) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 3-allyl-2-mercaptothieno<3,2-d>pyrimidin-4(3H)-one (120079-81-4)

Guidance literature:

With sodium hydroxide; Yield given. Multistep reaction; 1.) n-PrOH, 24 h, reflux,;

DOI:10.1248/cpb.37.2122

Reference yield:

3-allyl-2-mercaptothieno<3,2-d>pyrimidin-4(3H)-one (120079-81-4) → 2,3-dihydro-2-methylene-5H-thiazolo<3,2-a>thieno<3,2-d>pyrimidin-5-one (126637-09-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) Br₂, 2.) K₂CO₃, / 1.) AcOH, RT; 1 h, 2.) acetone, H₂O, 0 deg C, 5 min,

2: 65 percent / morpholine, / 0.25 h / 100 °C

With morpholine; bromine; potassium carbonate;

DOI:10.1248/cpb.37.2122

upstream raw materials:

Methyl 3-aminothiophene-2-carboxylate

N-allyl isothiocyanate

Downstream raw materials:

2,3-dihydro-2-methylene-5H-thiazolo<3,2-a>thieno<3,2-d>pyrimidin-5-one