3-Cyano-1-butyl-2-methylisothiourea

Base Information

• Chemical Name: 3-Cyano-1-butyl-2-methylisothiourea
• CAS No.: 5848-28-2
• Molecular Formula: C₇H₁₃N₃S
• Molecular Weight: 171.266
• Hs Code.: 2930909090
• European Community (EC) Number: 674-518-6
• DSSTox Substance ID: DTXSID20375686
• Mol file: 5848-28-2.mol

Synonyms:3-Cyano-1-butyl-2-methylisothiourea;5848-28-2;methyl N'-butyl-N-cyanocarbamimidothioate;N'-butyl-N-cyanocarbamimidothioic acid methyl ester;SCHEMBL11478211;DTXSID20375686;MFCD06658058;N-Butyl-N'-cyano-S-methylisothiourea;AKOS006294600;AKOS017405088;methyl N'-butyl-N-cyano-carbamimidothioate;methyl N-(n-butyl)-N'-cyanocarbamimidothioate;A831894

Chemical Property of 3-Cyano-1-butyl-2-methylisothiourea

Chemical Property:

• Boiling Point: 251.2oC at 760 mmHg
• Flash Point: 105.7oC
• PSA: 73.48000
• Density: 1.04g/cm3
• LogP: 1.96708
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 171.08301860
• Heavy Atom Count: 11
• Complexity: 168

Purity/Quality:

99%min ^*data from raw suppliers

3-Cyano-1-butyl-2-methylisothiourea 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCN=C(NC#N)SC

Technology Process of 3-Cyano-1-butyl-2-methylisothiourea

There total 4 articles about 3-Cyano-1-butyl-2-methylisothiourea 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: 83.5%

N-butylamine (109-73-9,85404-21-3) + dimethyl N-cyanodithioiminocarbonate (10191-60-3) → methyl N-(n-butyl)-N′-cyanocarbamimidothioate (5848-28-2)

Guidance literature:

In ethanol; at 40 - 45 ℃;

DOI:10.1007/s10870-019-00795-4

Reference yield:

butyl isothiocyanate (592-82-5) → methyl N-(n-butyl)-N′-cyanocarbamimidothioate (5848-28-2)

Guidance literature:

und anschliessend mit Methyljodid in Aethanol;

Reference yield:

→ methyl N-(n-butyl)-N′-cyanocarbamimidothioate (5848-28-2)

Guidance literature:

N-cyanodithioimidocarbonate, n-Bu-NH2, in benzene;

upstream raw materials:

N-butylamine

dimethyl N-cyanodithioiminocarbonate

butyl isothiocyanate

Downstream raw materials:

1-butyl-2-methyl-3-(3-phenyl-[1,2,4]oxadiazol-5-yl)-isothiourea

1-butyl-2-methyl-3-(4-oxo-6-phenyl-4H-[1,3,5]thiadiazin-2-yl)-isothiourea

1-butyl-3-[3-(4-chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-2-methyl-isothiourea

N-cyano-N’-butylguanidine

Refernces

• 1、 Suyama, Takayuki,Suzuki, Noriyuki,Nishimura, Masami,Saitoh, Yuka,Ohkoshi, Hiroyuki,Yamaguchi, Jun-Ichi. "Regioselective preparation of N-substituted 3,5-diamino-1,2,4-oxadiazoles". . p. 873 - 876. Retrieved 2007/10/03.