N-[(1Z)-1-(1-hydroxypyridin-2-ylidene)ethyl]imino-2,6-dimethylmorpholine-4-carbothioamide

Base Information

• Chemical Name: N-[(1Z)-1-(1-hydroxypyridin-2-ylidene)ethyl]imino-2,6-dimethylmorpholine-4-carbothioamide
• CAS No.: 87587-13-1
• Molecular Formula: C₁₄H₂₀N₄O₂S
• Molecular Weight: 308.404
• NSC Number: 351082
• DSSTox Substance ID: DTXSID80422362
• ChEMBL ID: CHEMBL171656
• Mol file: 87587-13-1.mol

Synonyms:87587-13-1;AC1O3P9V;CHEMBL171656;DTXSID80422362;NSC351082;NSC-351082

Chemical Property of N-[(1Z)-1-(1-hydroxypyridin-2-ylidene)ethyl]imino-2,6-dimethylmorpholine-4-carbothioamide

Chemical Property:

• Vapor Pressure: 8.19E-09mmHg at 25°C
• Boiling Point: 420°Cat760mmHg
• Flash Point: 207.8°C
• Density: 1.27g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 308.13069707
• Heavy Atom Count: 21
• Complexity: 517

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN(CC(O1)C)C(=S)N=NC(=C2C=CC=CN2O)C
• Isomeric SMILES: CC1CN(CC(O1)C)C(=S)N=N/C(=C\2/C=CC=CN2O)/C

Technology Process of N-[(1Z)-1-(1-hydroxypyridin-2-ylidene)ethyl]imino-2,6-dimethylmorpholine-4-carbothioamide

There total 2 articles about N-[(1Z)-1-(1-hydroxypyridin-2-ylidene)ethyl]imino-2,6-dimethylmorpholine-4-carbothioamide 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: 70.0%

2,6-dimethyl morpholine (141-91-3) + methyl 3-<1-(2-pyridinyl 1-oxide)ethylidene>hydrazinecarbodithioate (87587-00-6) → 2,6-Dimethyl-morpholine-4-carbothioic acid [1-(1-oxy-pyridin-2-yl)-eth-(E)-ylidene]-hydrazide (87587-13-1)

Guidance literature:

In methanol; for 6h; Heating;

DOI:10.1021/jm00367a019

Reference yield:

2-acetylpyridine N-oxide (2457-50-3) → 2,6-Dimethyl-morpholine-4-carbothioic acid [1-(1-oxy-pyridin-2-yl)-eth-(E)-ylidene]-hydrazide (87587-13-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 78 percent / methanol / 0.5 h / 50 °C

2: 70 percent / methanol / 6 h / Heating

In methanol;

DOI:10.1021/jm00367a019

upstream raw materials:

2,6-dimethyl morpholine

methyl 3-<1-(2-pyridinyl 1-oxide)ethylidene>hydrazinecarbodithioate

2-acetylpyridine N-oxide