2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(o-tolyl)-

Base Information

• Chemical Name: 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(o-tolyl)-
• CAS No.: 6268-98-0
• Molecular Formula: C14H18 N2 S
• Molecular Weight: 246.376
• NSC Number: 34677
• UNII: IMA255G0PV
• DSSTox Substance ID: DTXSID20211737
• Nikkaji Number: J51.408J
• ChEMBL ID: CHEMBL1439344
• Mol file: 6268-98-0.mol

Synonyms:6268-98-0;USAF K-1340;2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(o-tolyl)-;NSC 34677;IMA255G0PV;MLS002607892;2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-;NSC-34677;1-(o-Tolyl)-2-thio-4,4,6-trimethyl dihydropyrimidine;2(1H)-Pyrimidinethione, 3,4-dihydro-1-(o-tolyl)-4,4,6-trimethyl-;4,4,6-trimethyl-1-(2-methylphenyl)-3,4-dihydropyrimidine-2(1H)-thione;3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione;NSC34677;UNII-IMA255G0PV;MLS000689349;CHEMBL1439344;DTXSID20211737;XFYAMZGXNIYVLI-UHFFFAOYSA-N;HMS2728C05;HMS3087E16;STK379880;AKOS002125039;AKOS016024913;NCGC00245928-01;SMR000311148;SMR001526654;LS-135634;SR-01000102673;SR-01000102673-1;1-(o-Tolyl)-2-thio-4,6-trimethyl dihydropyrimidine;4,4,6-Trimethyl-1-(O-tolyl)-1,4-dihydropyrimidine-2-thiol;2(1H)-Pyrimidinethione,4-dihydro-1-(o-tolyl)-4,4,6-trimethyl-;2(1H)-Pyrimidinethione,4-dihydro-4,4,6-trimethyl-1-(o-tolyl)-;2-PYRIMIDINETHIOL, 1,4-DIHYDRO-4,4,6-TRIMETHYL-1-O-TOLYL-;2(1H)-PYRIMIDINETHIONE, 3,4-DIHYDRO-4,4,6-TRIMETHYL-1-O-TOLYL-;2(1H)-Pyrimidinethione,4-dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-;3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)pyrimidine-2(1H)-thione

Chemical Property of 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(o-tolyl)-

Chemical Property:

• Vapor Pressure: 0.000167mmHg at 25°C
• Melting Point: 202 °C
• Boiling Point: 330.4°C at 760 mmHg
• PKA: 11.98±0.60(Predicted)
• Flash Point: 153.6°C
• PSA: 47.36000
• Density: 1.14g/cm³
• LogP: 3.76570
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 246.11906976
• Heavy Atom Count: 17
• Complexity: 346

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1N2C(=CC(NC2=S)(C)C)C

Technology Process of 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(o-tolyl)-

There total 5 articles about 2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(o-tolyl)- 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: 90.0%

4-methyl-pent-3-en-2-one (141-79-7) + potassium thioacyanate (333-20-0) + o-toluidine (95-53-4) → 4,4,6-trimethyl-1-o-tolyl-3,4-dihydropyrimidine-2(1H)-thione (6268-98-0)

Guidance literature:

With hydrogenchloride; In water; at 50 - 60 ℃;

DOI:10.1002/jccs.201600805

Reference yield: 85.0%

4-methyl-pent-3-en-2-one (141-79-7) + ammonium thiocyanate (1147550-11-5) + o-toluidine (95-53-4) → 4,4,6-trimethyl-1-o-tolyl-3,4-dihydropyrimidine-2(1H)-thione (6268-98-0)

Guidance literature:

With hydrogenchloride; In water; 1.) 25 deg C, 0.5 h, 2.) reflux, 3 h;

DOI:10.1055/s-1982-30073

Reference yield:

o-toluidine (95-53-4) + 4-isothiocyanato-4-methylpentan-2-one (27248-25-5) → 4,4,6-trimethyl-1-o-tolyl-3,4-dihydropyrimidine-2(1H)-thione (6268-98-0)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01184a046

upstream raw materials:

4-methyl-pent-3-en-2-one

ammonium thiocyanate

o-toluidine

4-isothiocyanato-4-methylpentan-2-one

Downstream raw materials:

2-Benzylsulfanyl-4,4,6-trimethyl-1-o-tolyl-1,4-dihydro-pyrimidine

3-o-tolylthiazolidine-2,4-dione

1,4-dihydro-4,4,6-trimethyl-1-(o-methylphenyl)-2-methylthiopyrimidine