Isonicotinamide, thio-, 1-oxide

Base Information

• Chemical Name: Isonicotinamide, thio-, 1-oxide
• CAS No.: 63919-16-4
• Molecular Formula: C₆H₆N₂OS
• Molecular Weight: 154.192
• Hs Code.: 2933399090
• NSC Number: 18387
• UNII: R88MJR9TLQ
• DSSTox Substance ID: DTXSID00213714
• Nikkaji Number: J68.637I
• Mol file: 63919-16-4.mol

Synonyms:63919-16-4;ISONICOTINAMIDE, THIO-, 1-OXIDE;Isonicotinamide-1-oxide, thio-;4-Pyridinecarbothioamide, 1-oxide;BRN 0119576;NSC-18387;4-22-00-00691 (Beilstein Handbook Reference);1-oxidopyridin-1-ium-4-carbothioamide;NSC18387;Thioisonicotinamide oxide;Isonicotinamide, 1-oxide;R88MJR9TLQ;Isonicotinthioamide 1-oxide;Isonicotinamide, thio-, oxide;DTXSID00213714;THIOISONICOTINAMIDE 1-OXIDE;NSC 18387;LS-84823

Chemical Property of Isonicotinamide, thio-, 1-oxide

Chemical Property:

• Vapor Pressure: 1.99E-07mmHg at 25°C
• Boiling Point: 424.9°Cat760mmHg
• Flash Point: 210.8°C
• PSA: 83.57000
• Density: 1.35g/cm³
• LogP: 1.44960
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 154.02008399
• Heavy Atom Count: 10
• Complexity: 132

Purity/Quality:

THIOISONICOTINAMIDE-1-OXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C[N+](=CC=C1C(=S)N)[O-]

Technology Process of Isonicotinamide, thio-, 1-oxide

There total 3 articles about Isonicotinamide, thio-, 1-oxide 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:

4-cyanopyridine N-oxide (14906-59-3) → Thioisonicotinamid-1-oxid (63919-16-4)

Guidance literature:

With methanol; ammonia; anschliessendes Behandeln mit H₂S;

DOI:10.1021/jo01359a606

Reference yield:

4-pyridine carboxamide 1-oxide (38557-82-3) → Thioisonicotinamid-1-oxid (63919-16-4)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃

2: methanol; NH₃ / anschliessendes Behandeln mit H₂S

With methanol; ammonia; trichlorophosphate;

DOI:10.1021/jo01359a606

Reference yield:

→ Thioisonicotinamid-1-oxid (63919-16-4)

Guidance literature:

4-Cyanpyridin-1-oxid, Et3N, H2S, Py.;

upstream raw materials:

4-cyanopyridine N-oxide

4-pyridine carboxamide 1-oxide