2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate
TL;DR: 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate (CAS 182004-64-4) is a chemical compound with molecular formula C17H21N3O6S2 and molecular weight 427.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate
Also Known As: 2-[2-[4-(4-NITROBENZYLOXY)PHENYL]ETHYL]ISOTHIOUREA MESYLATE, Carbamimidothioic acid, compound No. 7943, No 7943, KBR 7943
| Molecular Formula | C17H21N3O6S2 |
|---|---|
| Molecular Weight | 427.09 g/mol |
| LogP | 2.84697 |
| Topological Polar Surface Area | 156.61 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 427.0872 |
| Heavy Atoms | 28 |
| Complexity | 876.11365 |
Chemical Identifiers
| CAS Number | 182004-64-4 |
|---|---|
| SMILES | CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-] |
Product Overview
2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate (CAS 182004-64-4), with molecular formula C17H21N3O6S2 and molecular weight 427.09 g/mol. IUPAC: methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate.
Chemical Property Profile of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate
Property Insights of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate
The XLogP value of 2.84697 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate. The TPSA of 156.61 Ų indicates high polarity, suggesting 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate has 3 hydrogen bond donor(s) and 7 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-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate?
The CAS number of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate is 182004-64-4.
What is the molecular formula of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate?
The molecular formula of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate is C17H21N3O6S2.
What is the molecular weight of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate?
The molecular weight of 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate is 427.09 g/mol.
Where can I buy 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate?
You can request a quote for 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.