2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol

Base Information

• Chemical Name: 2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol
• CAS No.: 23922-04-5
• Molecular Formula: C₁₁H₁₂N₂S₂
• Molecular Weight: 236.362
• Hs Code.: 2934999090
• NSC Number: 153323
• DSSTox Substance ID: DTXSID20351405
• Mol file: 23922-04-5.mol

Synonyms:23922-04-5;2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol;2-Methyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4-thione;NSC153323;2-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-4-thione;2-Methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4(3H)-thione;[1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione,5,6,7,8-tetrahydro-2-methyl-;CBDivE_015881;F1902-0005;DTXSID20351405;STL306669;2-Methyl-5,6,7,8-tetrahydrobenzo[b]thieno[2,3-d]pyrimidine-4(3H)-thione;AKOS000663411;AKOS000805671;CCG-276306;NSC-153323;CL-417093;CS-0220995;EN300-08098;AB00074379-01;Z56764373;F0825-0493;2-Methyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thien[2,3-d]pyrimidine-4-thione;2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione;2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4-thiol;5,6,7,8-Tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione;5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraene-3-thiol

Chemical Property of 2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol

Chemical Property:

• Vapor Pressure: 2.72E-07mmHg at 25°C
• Melting Point: >250℃
• Boiling Point: 420.9oC at 760 mmHg
• PKA: 0.63±0.20(Predicted)
• Flash Point: 208.3oC
• PSA: 89.01000
• Density: 1.51g/cm3
• LogP: 3.54110
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 236.04419074
• Heavy Atom Count: 15
• Complexity: 327

Purity/Quality:

99%min ^*data from raw suppliers

2-METHYL-3,4,5,6,7,8-HEXAHYDROBENZO(4,5)THIENO(2,3-D)PYRIMIDINE-4-THIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=C(C3=C(S2)CCCC3)C(=S)N1
• Uses: 2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol is used as a reactant in the synthesis and evaluation of substituted (thieno[2,3-d]pyrimidin-4-ylthio)carboxylic acids as inhibitors of human protein kinase CK2.

Technology Process of 2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol

There total 7 articles about 2-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-4-thiol 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: 86.0%

2-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d][1,3]thiazine-4-thione (63274-54-4) → 2-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidine-4-thione (23922-04-5)

Guidance literature:

With ammonia; In methanol;

Reference yield:

2-Methyl-5,6,7,8-tetrahydro-4H-<1>benzothieno<2,3-d><1,3>oxazin-4-on (13130-47-7) → 2-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidine-4-thione (23922-04-5)

Guidance literature:

Multi-step reaction with 2 steps

2: 86 percent / 10 percent methanolic NH₃ / methanol

With ammonia; In methanol;

Reference yield:

ethyl 2-acetylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (5919-29-9) → 2-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidine-4-thione (23922-04-5)

Guidance literature:

Multi-step reaction with 2 steps

2: 86 percent / 10 percent methanolic NH₃ / methanol

With ammonia; In methanol;

upstream raw materials:

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

thioacetamide

2-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d][1,3]thiazine-4-thione

2-Methyl-5,6,7,8-tetrahydro-4H-<1>benzothieno<2,3-d><1,3>oxazin-4-on

Refernces

• 1、 Leistner,Gutschow,Wagner. "Synthesis of substitute thieno[2,3-d]pyrimidin-4(3H)-thiones from thieno[2,3-d]1,3-thiazin-4-thiones and N-nucleophils by cyclic transformation reactions". . p. 96 - 98. Retrieved 2007/10/02.