1-Methyl-3-thiocyanato-1H-indole

Base Information

• Chemical Name: 1-Methyl-3-thiocyanato-1H-indole
• CAS No.: 23518-17-4
• Molecular Formula: C10H8N2S
• Molecular Weight: 188.24900
• DSSTox Substance ID: DTXSID00448387
• Nikkaji Number: J1.954.246G
• Wikidata: Q82267356
• ChEMBL ID: CHEMBL3822941
• Mol file: 23518-17-4.mol

Synonyms:1-Methyl-3-thiocyanato-1H-indole;23518-17-4;N-METHYL-3-THIOCYANATOINDOLE;(1-methylindol-3-yl) thiocyanate;CHEMBL3822941;SCHEMBL18474677;DTXSID00448387;AKOS006342845

Chemical Property of 1-Methyl-3-thiocyanato-1H-indole

Chemical Property:

• PSA: 54.02000
• LogP: 2.75148
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 188.04081944
• Heavy Atom Count: 13
• Complexity: 232

Purity/Quality:

Thiocyanicacid1-methyl-1H-indol-3-ylester 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C2=CC=CC=C21)SC#N

Technology Process of 1-Methyl-3-thiocyanato-1H-indole

There total 18 articles about 1-Methyl-3-thiocyanato-1H-indole 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: 99.0%

1-methylindole (603-76-9) + ammonium thiocyanate (1147550-11-5) → N-methyl-3-thiocyanato-1H-indole (23518-17-4)

Guidance literature:

With CAN; In methanol; Ambient temperature;

DOI:10.1016/S0040-4039(98)02563-5

Reference yield: 99.0%

1-methylindole (603-76-9) + N-selenocyanatosaccharin → N-methyl-3-thiocyanato-1H-indole (23518-17-4)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 0.5h;

DOI:10.1021/acs.joc.7b02850

Reference yield: 98.0%

1-methylindole (603-76-9) → N-methyl-3-thiocyanato-1H-indole (23518-17-4)

Guidance literature:

With Oxone; In methanol; at 20 ℃; for 0.166667h; regioselective reaction; Green chemistry;

DOI:10.1080/10426507.2013.865123

upstream raw materials:

1-methylindole

ammonium thiocyanate

potassium thioacyanate

trimethylsilyl cyanide