Phenylthiodione

Base Information

• Chemical Name: Phenylthiodione
• CAS No.: 3571-78-6
• Molecular Formula: C12H13NO2S
• Molecular Weight: 235.3021
• Hs Code.: 2934999090
• NSC Number: 30794
• UNII: CYI79M1757
• DSSTox Substance ID: DTXSID80283278
• Nikkaji Number: J8.164G
• Wikidata: Q27275895
• Mol file: 3571-78-6.mol

Synonyms:Dolitrone;Phenylthiodione;3571-78-6;UNII-CYI79M1757;CYI79M1757;NSC-30794;2H-1,3-Thiazine-2,4(3H)-dione, 5-ethyldihydro-6-phenyl-;5-Ethyldihydro-6-phenyl-2H-1,3-thiazine-2,4-(3H)-dione;5-Ethyl-6-phenylperhydro-1,3-thiazin-2,4-dion [WHO-DD];5-ethyl-6-phenyl-1,3-thiazinane-2,4-dione;NSC30794;5-ethyl-6-phenyl-[1,3]thiazinane-2,4-dione;Oprea1_205414;DTXSID80283278;NSC 30794;5-Ethyldihydro-6-phenyl-2H-1,4-(3H)-dione;2H-1,4(3H)-dione, 5-ethyldihydro-6-phenyl-;Q27275895;5-ETHYL-6-PHENYLDIHYDRO-1,3-THIAZINE-2,4-DIONE;5-ETHYL-6-PHENYLDIHYDRO-1,3-THIAZINE-2,4-DIONE [WHO-DD]

Chemical Property of Phenylthiodione

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 71.47000
• Density: 1.196g/cm³
• LogP: 3.06570
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 235.06669983
• Heavy Atom Count: 16
• Complexity: 287

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1C(SC(=O)NC1=O)C2=CC=CC=C2

Technology Process of Phenylthiodione

There total 4 articles about Phenylthiodione 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:

benzaldehyde (100-52-7) → 2,4-Dioxo-5-ethyl-6-phenyl-tetrahydro-1,3-thiazin (3571-78-6)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / 180 °C

2: H₂SO₄

With sulfuric acid; potassium carbonate;

DOI:10.1021/jo01105a604

Reference yield:

(E)-2-benzylidenebutanoic acid (26197-64-8) + (E)-ethyl 2-benzylidenebutanoate (60754-33-8) + thiourea (17356-08-0) → 2,4-Dioxo-5-ethyl-6-phenyl-tetrahydro-1,3-thiazin (3571-78-6)

Guidance literature:

With sulfuric acid; racemat of mp: 164 degree;

DOI:10.1021/jo01105a604

Reference yield:

5-ethyl-2-amino-6-phenyl-5,6-dihydro-[1,3]thiazin-4-one (74007-85-5) → 2,4-Dioxo-5-ethyl-6-phenyl-tetrahydro-1,3-thiazin (3571-78-6)

Guidance literature:

With sulfuric acid; racemat of mp: 164 degree;

upstream raw materials:

(E)-2-benzylidenebutanoic acid

(E)-ethyl 2-benzylidenebutanoate

thiourea

5-ethyl-2-amino-6-phenyl-5,6-dihydro-[1,3]thiazin-4-one

Downstream raw materials:

3-Ethoxycarbonyl-2,4-dioxo-5-ethyl-6-phenyl-tetrahydro-1,3-thiazin

5-ethyl-3-methyl-6-phenyl-[1,3]thiazinane-2,4-dione

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