S-n-Butylisothiourea

Base Information

• Chemical Name: S-n-Butylisothiourea
• CAS No.: 2986-22-3
• Molecular Formula: C₅H₁₂N₂S
• Molecular Weight: 132.23
• NSC Number: 227890
• UNII: BTH3PUH3B2
• DSSTox Substance ID: DTXSID10183974
• Nikkaji Number: J221.506C
• Wikidata: Q83054841
• ChEMBL ID: CHEMBL301607
• Mol file: 2986-22-3.mol

Synonyms:S-n-butylisothiourea;S-n-butylisothiourea monohydrobromide;S-n-butylisothiourea monohydroiodide

Chemical Property of S-n-Butylisothiourea

Chemical Property:

• Vapor Pressure: 0.322mmHg at 25°C
• Refractive Index: 1.53
• Boiling Point: 200.6°Cat760mmHg
• Flash Point: 75.1°C
• PSA: 75.17000
• Density: 1.1g/cm³
• LogP: 2.21320
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 132.07211956
• Heavy Atom Count: 8
• Complexity: 72.8

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC(=N)N

Technology Process of S-n-Butylisothiourea

There total 2 articles about S-n-Butylisothiourea 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:

Diaethyl-dibutyloxy-silan (18127-33-8) + thiourea (17356-08-0) → S-Butyl-isothioharnstoff (2986-22-3)

Guidance literature:

With hydrogen bromide;

Reference yield:

→ S-Butyl-isothioharnstoff (2986-22-3)

Guidance literature:

Dibutylsulfid, Thioharnstoff, konz. H2SO4, 20 h, im Rohr;

upstream raw materials:

Diaethyl-dibutyloxy-silan

thiourea