Isocimetidine
TL;DR: Isocimetidine (CAS 104057-64-9) is a chemical compound with molecular formula C10H16N6S and molecular weight 252.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyano-2-methyl-3-[2-[(1-methylimidazol-2-yl)methylsulfanyl]ethyl]guanidine
Also Known As: Isocimetidine, 3-(2-Methoxyphenyl)-2-nitroprop-2-enenitrile, 1-cyano-2-methyl-3-[2-[(1-methylimidazol-2-yl)methylsulfanyl]ethyl]guanidine, 2-((2-N'-Cyano-N''-methylguanidino)ethylmercaptomethyl)-1-methylimidazole, N-Cyano-N'-methyl-N''-(2-(((1-methyl-1H-imidazol-2-yl)methyl)thio)ethyl)guanidine
| Molecular Formula | C10H16N6S |
|---|---|
| Molecular Weight | 252.12 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 252.11572 |
| Heavy Atoms | 17 |
| Complexity | 296.0 |
Chemical Identifiers
| CAS Number | 104057-64-9 |
|---|---|
| SMILES | CN=C(NCCSCC1=NC=CN1C)NC#N |
| InChIKey | MSVRYDHETRIKBH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isocimetidine (CAS 104057-64-9), with molecular formula C10H16N6S and molecular weight 252.12 g/mol. IUPAC: 1-cyano-2-methyl-3-[2-[(1-methylimidazol-2-yl)methylsulfanyl]ethyl]guanidine.
Chemical Property Profile of Isocimetidine
Property Insights of Isocimetidine
The XLogP value of -0.1 indicates that Isocimetidine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Isocimetidine. Following Lipinski's Rule of Five, Isocimetidine has 2 hydrogen bond donor(s) and 4 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 Isocimetidine?
The CAS number of Isocimetidine is 104057-64-9.
What is the molecular formula of Isocimetidine?
The molecular formula of Isocimetidine is C10H16N6S.
What is the molecular weight of Isocimetidine?
The molecular weight of Isocimetidine is 252.12 g/mol.
Where can I buy Isocimetidine?
You can request a quote for Isocimetidine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isocimetidine?
Yes, KEHONG BIO provides custom synthesis services for Isocimetidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.