3,4-Diphenyl-3,4,5,6,7,8-hexahydro-(1)benzothieno(2,3-d)pyrimidine-2(1H)-thione

Base Information

• Chemical Name: 3,4-Diphenyl-3,4,5,6,7,8-hexahydro-(1)benzothieno(2,3-d)pyrimidine-2(1H)-thione
• CAS No.: 128352-87-4
• Molecular Formula: C22H20 N2 S2
• Molecular Weight: 376.5376
• DSSTox Substance ID: DTXSID20926112
• Nikkaji Number: J284.627F
• Mol file: 128352-87-4.mol

Synonyms:BRN 3566952;(1)Benzothieno(2,3-d)pyrimidine-2(1H)-thione, 3,4,5,6,7,8-hexahydro-3,4-diphenyl-;3,4-Diphenyl-3,4,5,6,7,8-hexahydro-(1)benzothieno(2,3-d)pyrimidine-2(1H)-thione;128352-87-4;DTXSID20926112;C22H20N2S2;C22-H20-N2-S2;LS-40993;3,4-Diphenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-thiol;3-Phenyl-3,4,5,6,7,8-hexahydro-4-phenyl[1]benzothieno[2,3-d]pyrimidine-2(1H)-thione

Chemical Property of 3,4-Diphenyl-3,4,5,6,7,8-hexahydro-(1)benzothieno(2,3-d)pyrimidine-2(1H)-thione

Chemical Property:

• Vapor Pressure: 2.58E-10mmHg at 25°C
• Boiling Point: 504.8°C at 760 mmHg
• Flash Point: 259.1°C
• Density: 1.35g/cm³
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 376.10679099
• Heavy Atom Count: 26
• Complexity: 512

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)C5=CC=CC=C5

Technology Process of 3,4-Diphenyl-3,4,5,6,7,8-hexahydro-(1)benzothieno(2,3-d)pyrimidine-2(1H)-thione

There total 3 articles about 3,4-Diphenyl-3,4,5,6,7,8-hexahydro-(1)benzothieno(2,3-d)pyrimidine-2(1H)-thione 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: 84.0%

3,4-Diphenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidine-2-thione (128352-81-8) → 3,4-Diphenyl-3,4,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2-thione (128352-87-4)

Guidance literature:

With sodium tetrahydroborate; In methanol; chloroform; for 0.75h; Ambient temperature;

DOI:10.1002/jhet.5570270229

Reference yield:

2-amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[b]thiophene (4651-72-3) → 3,4-Diphenyl-3,4,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2-thione (128352-87-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / calcium carbonate / CHCl₃; H₂O / 4 h / 10 - 15 °C

2: 86 percent / dioxane / 1 h / Ambient temperature

3: 84 percent / sodium borohydride / methanol; CHCl₃ / 0.75 h / Ambient temperature

With sodium tetrahydroborate; calcium carbonate; In 1,4-dioxane; methanol; chloroform; water;

DOI:10.1002/jhet.5570270229

Reference yield:

3-Benzoyl-2-isothiocyanato-4,5,6,7-tetrahydrobenzothiophene (119934-31-5) → 3,4-Diphenyl-3,4,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2-thione (128352-87-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / dioxane / 1 h / Ambient temperature

2: 84 percent / sodium borohydride / methanol; CHCl₃ / 0.75 h / Ambient temperature

With sodium tetrahydroborate; In 1,4-dioxane; methanol; chloroform;

DOI:10.1002/jhet.5570270229

upstream raw materials:

3,4-Diphenyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidine-2-thione

2-amino-3-benzoyl-4,5,6,7-tetrahydrobenzo[b]thiophene

3-Benzoyl-2-isothiocyanato-4,5,6,7-tetrahydrobenzothiophene