Thiocyanatoacetamide

Base Information

• Chemical Name: Thiocyanatoacetamide
• CAS No.: 5875-28-5
• Molecular Formula: C3H4N2OS
• Molecular Weight: 116.144
• DSSTox Substance ID: DTXSID70207483
• Nikkaji Number: J48.835F
• Wikidata: Q83081401
• Mol file: 5875-28-5.mol

Synonyms:Thiocyanatoacetamide;2-Thiocyanatoacetamide;Carbamoylmethyl thiocyanate;Acetamide, 2-thiocyanato-;Thiocyanic acid, carbamoylmethyl ester;5875-28-5;BRN 1748931;Thiocyanic acid, 2-amino-2-oxoethyl ester;3-03-00-00436 (Beilstein Handbook Reference);Thiocyanic acid, 2-amino-2-oxoethyl ester (9CI);thiocyanoacetamide;SCHEMBL5369852;DTXSID70207483;Thiocyanic acid carbamoylmethyl ester;AKOS006339200;LS-152638

Chemical Property of Thiocyanatoacetamide

Chemical Property:

• Vapor Pressure: 2.75E-05mmHg at 25°C
• Melting Point: 110 °C
• Boiling Point: 357.3°Cat760mmHg
• PKA: 14.61±0.40(Predicted)
• Flash Point: 169.9°C
• PSA: 93.17000
• Density: 1.347g/cm³
• LogP: 0.83568
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 116.00443393
• Heavy Atom Count: 7
• Complexity: 113

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C(=O)N)SC#N

Technology Process of Thiocyanatoacetamide

There total 3 articles about Thiocyanatoacetamide 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: 38.0%

ammonium thiocyanate (1147550-11-5) + Chloroacetamide (79-07-2) → α-thiocyanato-acetic acid amide (5875-28-5)

Guidance literature:

In ethanol; for 2h; Heating;

DOI:10.1023/A:1012428724127

Reference yield:

potassium thioacyanate (333-20-0) + Chloroacetamide (79-07-2) → α-thiocyanato-acetic acid amide (5875-28-5)

Guidance literature:

With ethanol;

Reference yield:

→ α-thiocyanato-acetic acid amide (5875-28-5)

Guidance literature:

Monochloracetamid, Kaliumthiocyanat / A, Δ;

upstream raw materials:

potassium thioacyanate

Chloroacetamide

ammonium thiocyanate

Downstream raw materials:

pseudothiohydantoin

thiazoline-2,4-dione

2-morpholin-4-yl-2-thiazole-4(5H)-one

Refernces