3-allyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Base Information

• Chemical Name: 3-allyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
• CAS No.: 51486-16-9
• Molecular Formula: C₁₁H₁₂N₂OS₂
• Molecular Weight: 252.361
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40352277
• Wikidata: Q82129328
• Mol file: 51486-16-9.mol

Synonyms:51486-16-9;3-allyl-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one;3-allyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one;5,6-dimethyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one;5,6-dimethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one;3-ALLYL-5,6-DIMETHYL-2-THIOXO-2,3-DIHYDROTHIENO(2,3-D)PYRIMIDIN-4(1H)-ONE;3-allyl-2-mercapto-5,6-dimethyl-3h-thieno[2,3-d]pyrimidin-4-one;DTXSID40352277;MFCD01911592;STK853753;STL090232;AKOS000115892;AKOS000266917;AS-73112;EN300-03003;SR-01000109715;SR-01000109715-1;Z55664677;F0745-0961;F9995-0528;3-allyl-2-mercapto-5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine;5,6-dimethyl-3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one;5,6-dimethyl-3-(prop-2-en-1-yl)-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one;5,6-dimethyl-3-(prop-2-en-1-yl)-2-sulfanylidene-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-4-one;5,6-Dimethyl-3-(prop-2-en-1-yl)-2-sulfanylidene-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one

Chemical Property of 3-allyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property:

• Vapor Pressure: 5.12E-07mmHg at 25°C
• Boiling Point: 412.6°C at 760 mmHg
• Flash Point: 203.3°C
• PSA: 98.12000
• Density: 1.35g/cm³
• LogP: 2.92340
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 252.03910536
• Heavy Atom Count: 16
• Complexity: 345

Purity/Quality:

99% ^*data from raw suppliers

3-Allyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC2=C1C(=O)N(C(=S)N2)CC=C)C

Technology Process of 3-allyl-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

There total 2 articles about 3-allyl-2-mercapto-5,6-dimethylthieno[2,3-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:

2-[[(2-propenylamino)thioxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester (50629-08-8) → 3-Allyl-2-mercapto-5,6-dimethyl-thieno<2,3-d>pyrimidin-4(3H)-on (51486-16-9)

Guidance literature:

With potassium carbonate; In ethanol;

DOI:10.1007/BF00474798

Reference yield:

2-amino-4,5-dimethylthiophene-3-carboxylic acid methyl ester (4651-93-8) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 3-Allyl-2-mercapto-5,6-dimethyl-thieno<2,3-d>pyrimidin-4(3H)-on (51486-16-9)

Guidance literature:

In propan-1-ol; Heating;

DOI:10.1007/BF00909645

upstream raw materials:

2-[[(2-propenylamino)thioxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester

2-amino-4,5-dimethylthiophene-3-carboxylic acid methyl ester

N-allyl isothiocyanate