6-Amino-1-benzyl-2-sulfanylidenepyrimidin-4-one

Base Information

• Chemical Name: 6-Amino-1-benzyl-2-sulfanylidenepyrimidin-4-one
• CAS No.: 92289-61-7
• Molecular Formula: C11H11N3OS
• Molecular Weight: 233.294
• NSC Number: 76931
• DSSTox Substance ID: DTXSID90393973
• Mol file: 92289-61-7.mol

Synonyms:NSC76931;92289-61-7;DTXSID90393973;NSC-76931;AKOS023092868;Z2050072509

Chemical Property of 6-Amino-1-benzyl-2-sulfanylidenepyrimidin-4-one

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.39g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.06228316
• Heavy Atom Count: 16
• Complexity: 334

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=CC(=O)NC2=S)N

Technology Process of 6-Amino-1-benzyl-2-sulfanylidenepyrimidin-4-one

There total 2 articles about 6-Amino-1-benzyl-2-sulfanylidenepyrimidin-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: 84.0%

ethyl 2-cyanoacetate (105-56-6) + N-benzylthiourea (621-83-0) → 6-amino-1-benzyl-2-thioxo-4(3H)-pyrimidinone (92289-61-7)

Guidance literature:

With ethanol; sodium; Heating;

DOI:10.1002/1099-0690(200207)2002:14<2356::AID-EJOC2356>3.0.CO;2-S

Reference yield:

benzylamine (100-46-9) → 6-amino-1-benzyl-2-thioxo-4(3H)-pyrimidinone (92289-61-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 68 percent / aq. HCl / 0.33 h / 140 °C

2: 84 percent / sodium; ethanol / Heating

With hydrogenchloride; ethanol; sodium;

DOI:10.1002/1099-0690(200207)2002:14<2356::AID-EJOC2356>3.0.CO;2-S

Reference yield: 81.0%

6-amino-1-benzyl-2-thioxo-4(3H)-pyrimidinone (92289-61-7) → 6-Amino-2-thiouracil (1004-40-6)

Guidance literature:

With ammonia; sodium; at -70 ℃;

DOI:10.1002/1099-0690(200207)2002:14<2356::AID-EJOC2356>3.0.CO;2-S

upstream raw materials:

ethyl 2-cyanoacetate

N-benzylthiourea

benzylamine

Downstream raw materials:

6-Amino-2-thiouracil