6-Phenyl-2-sulfanylidene-1,3-diazinan-4-one

Base Information

• Chemical Name: 6-Phenyl-2-sulfanylidene-1,3-diazinan-4-one
• CAS No.: 6300-96-5
• Molecular Formula: C₁₀H₁₀N₂OS
• Molecular Weight: 206.268
• NSC Number: 44134
• DSSTox Substance ID: DTXSID40387665
• ChEMBL ID: CHEMBL3183164
• Mol file: 6300-96-5.mol

Synonyms:6-phenyl-2-sulfanylidene-1,3-diazinan-4-one;6300-96-5;NSC44134;MLS001205282;2-Mercapto-6-phenyl-5,6-dihydro-3H-pyrimidin-4-one;CHEMBL3183164;SCHEMBL11191557;DTXSID40387665;HMS1688M03;NSC-44134;AKOS000713304;SMR000517959

Chemical Property of 6-Phenyl-2-sulfanylidene-1,3-diazinan-4-one

Chemical Property:

• Density: 1.32g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 206.05138412
• Heavy Atom Count: 14
• Complexity: 249

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(NC(=S)NC1=O)C2=CC=CC=C2

Technology Process of 6-Phenyl-2-sulfanylidene-1,3-diazinan-4-one

There total 4 articles about 6-Phenyl-2-sulfanylidene-1,3-diazinan-4-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: 33.0%

cycl-isopropylidene malonate (2033-24-1) + benzaldehyde (100-52-7) + thiourea (17356-08-0) → 3,4,5,6-tetrahydro-6-phenyl-2-thioxopyrimidine-4(1H)-one (6300-96-5)

Guidance literature:

With acetic acid; for 14h; Reflux;

DOI:10.1002/hlca.201000193

Reference yield:

(E)-3-phenylacrylic acid (140-10-3) + thiourea (17356-08-0) → 3,4,5,6-tetrahydro-6-phenyl-2-thioxopyrimidine-4(1H)-one (6300-96-5)

Guidance literature:

at 210 ℃;

DOI:10.1002/hlca.19420250506

Reference yield:

3-Amino-3-phenylpropionic acid (3646-50-2) + potassium thioacyanate (333-20-0) → 3,4,5,6-tetrahydro-6-phenyl-2-thioxopyrimidine-4(1H)-one (6300-96-5)

Guidance literature:

With hydrogenchloride; Dampfen zur Trockne und Erhitzen des Rueckstands auf 140grad;

upstream raw materials:

3-Amino-3-phenylpropionic acid

potassium thioacyanate

(E)-3-phenylacrylic acid

thiourea

Downstream raw materials:

2-methylsulfanyl-6-phenyl-5,6-dihydro-3H-pyrimidin-4-one