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 319.07574 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(4-butoxy-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
Also Known As: 2-(4-Butoxy-3-nitro-benzyl)-isothiourea, 4-butoxy-3-nitrobenzyl carbamimidothioate hydrochloride
Technical Specifications
| Molecular Formula | C12H18ClN3O3S |
| Molecular Weight | 319.07574 g/mol |
| XLogP | 3.32217 |
| Topological Polar Surface Area (TPSA) | 130.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 319.07574 Da |
| Heavy Atoms | 20 |
| Complexity | 309.0 |
| SMILES | CCCCOC1=C(C=C(C=C1)CSC(=N)N)[N+](=O)[O-].Cl |
| InChIKey | ZGHVWJQMZGWRAI-UHFFFAOYSA-N |
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 130.0 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 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
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 319.07574 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 CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-(4-Butoxy-3-nitro-benzyl)-isothiourea?
Yes, CoreyChem 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.