2-(4-Butoxy-3-nitro-benzyl)-isothiourea
TL;DR: 2-(4-Butoxy-3-nitro-benzyl)-isothiourea (CAS 1049700-10-8) is a chemical compound with molecular formula C12H18ClN3O3S and molecular weight 319.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-butoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
Also Known As: 2-(4-Butoxy-3-nitro-benzyl)-isothiourea, 4-butoxy-3-nitrobenzyl carbamimidothioate hydrochloride
| Molecular Formula | C12H18ClN3O3S |
|---|---|
| Molecular Weight | 319.08 g/mol |
| LogP | 3.32217 |
| Topological Polar Surface Area | 102.24 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 319.07574 |
| Heavy Atoms | 20 |
| Complexity | 471.2608 |
Chemical Identifiers
| CAS Number | 1049700-10-8 |
|---|---|
| SMILES | CCCCOC1=C(C=C(C=C1)CSC(=N)N)[N+](=O)[O-].Cl |
Product Overview
2-(4-Butoxy-3-nitro-benzyl)-isothiourea (CAS 1049700-10-8), with molecular formula C12H18ClN3O3S and molecular weight 319.08 g/mol. IUPAC: (4-butoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride.
Chemical Property Profile of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea
Property Insights of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea
The XLogP value of 3.32217 indicates that 2-(4-Butoxy-3-nitro-benzyl)-isothiourea is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Butoxy-3-nitro-benzyl)-isothiourea. Following Lipinski's Rule of Five, 2-(4-Butoxy-3-nitro-benzyl)-isothiourea has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea?
The CAS number of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea is 1049700-10-8.
What is the molecular formula of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea?
The molecular formula of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea is C12H18ClN3O3S.
What is the molecular weight of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea?
The molecular weight of 2-(4-Butoxy-3-nitro-benzyl)-isothiourea is 319.08 g/mol.
Where can I buy 2-(4-Butoxy-3-nitro-benzyl)-isothiourea?
You can request a quote for 2-(4-Butoxy-3-nitro-benzyl)-isothiourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Butoxy-3-nitro-benzyl)-isothiourea?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Butoxy-3-nitro-benzyl)-isothiourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.