5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol

Base Information

• Chemical Name: 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol
• CAS No.: 182198-89-6
• Molecular Formula: C12H8 N2 S2
• Molecular Weight: 243.3279
• Hs Code.: 2934999090
• European Community (EC) Number: 832-111-2
• ChEMBL ID: CHEMBL1454982
• Mol file: 182198-89-6.mol

Synonyms:5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol;182198-89-6;5-phenylthieno[2,3-d]pyrimidine-4-thiol;5-phenyl-3H-thieno[2,3-d]pyrimidine-4-thione;C12H8N2S2;MLS000562797;IFLab1_003325;CHEMBL1454982;HMS1421H03;HMS2547J20;MFCD01911682;STK537720;WAY-358667-A;AKOS000116665;AKOS000266913;NS-03511;SMR000177494;CS-0219476;EU-0039393;EN300-04138;5-phenylthieno[2,3-d]pyrimidine-4(3H)-thione;AB00979376-01;AE-848/12505107;5-phenyl-3H,4H-thieno[2,3-d]pyrimidine-4-thione;F0745-0946;5-Phenylthieno[2,3-d]pyrimidine-4(3H)-thione, AldrichCPR

Chemical Property of 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol

Chemical Property:

• Vapor Pressure: 1.04E-07mmHg at 25°C
• Boiling Point: 445.4 °C at 760 mmHg
• Flash Point: 223.2 °C
• PSA: 92.82000
• Density: g/cm³
• LogP: 3.64700
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 244.01289061
• Heavy Atom Count: 16
• Complexity: 310

Purity/Quality:

99% ^*data from raw suppliers

5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CSC3=C2C(=S)NC=N3

Technology Process of 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol

There total 6 articles about 5-Phenyl-thieno[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: 71.0%

4-chloro-5-phenyl-thieno[2,3-d]pyrimidine (182198-35-2) → 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol (182198-89-6)

Guidance literature:

With thiourea; In methanol; for 2h; Heating;

DOI:10.1080/00397919608003791

Reference yield:

ethyl 2-amino-4-phenyl-thiophene-3-carboxylate (4815-36-5) → 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol (182198-89-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 63 percent / 4 h / Heating

2: 74 percent / PCl₅, POCl₃ / 3 h / Heating

3: 71 percent / thiourea / methanol / 2 h / Heating

With phosphorus pentachloride; thiourea; trichlorophosphate; In methanol;

DOI:10.1080/00397919608003791

Reference yield:

5-phenylthieno<2,3-d>pyrimidine-4(3H)one (35978-39-3) → 5-Phenyl-thieno[2,3-d]pyrimidine-4-thiol (182198-89-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 74 percent / PCl₅, POCl₃ / 3 h / Heating

2: 71 percent / thiourea / methanol / 2 h / Heating

With phosphorus pentachloride; thiourea; trichlorophosphate; In methanol;

DOI:10.1080/00397919608003791

upstream raw materials:

4-chloro-5-phenyl-thieno[2,3-d]pyrimidine

ethyl 2-amino-4-phenyl-thiophene-3-carboxylate

5-phenylthieno<2,3-d>pyrimidine-4(3H)one

acetophenone

Downstream raw materials:

C₁₇H₁₆N₂O₂S₂

2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)thio]propanoic acid

[(5-phenylthieno[2,3-d]pyrimidin-4-yl)thio]acetic acid

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