Allithiamine
TL;DR: Allithiamine (CAS 554-44-9) is a chemical compound with molecular formula C15H22N4O2S2 and molecular weight 354.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide
Also Known As: Allithiamine, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide, N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-{5-hydroxy-3-[(prop-2-en-1-yl)disulfanyl]pent-2-en-2-yl}formamide
| Molecular Formula | C15H22N4O2S2 |
|---|---|
| Molecular Weight | 354.12 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 354.1184 |
| Heavy Atoms | 23 |
| Complexity | 420.0 |
Chemical Identifiers
| CAS Number | 554-44-9 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC=C)C |
| InChIKey | WNCAVNGLACHSRZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allithiamine (CAS 554-44-9), with molecular formula C15H22N4O2S2 and molecular weight 354.12 g/mol. IUPAC: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide.
Chemical Property Profile of Allithiamine
Property Insights of Allithiamine
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allithiamine. The TPSA of 143.0 Ų indicates high polarity, suggesting Allithiamine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Allithiamine has 2 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 Allithiamine?
The CAS number of Allithiamine is 554-44-9.
What is the molecular formula of Allithiamine?
The molecular formula of Allithiamine is C15H22N4O2S2.
What is the molecular weight of Allithiamine?
The molecular weight of Allithiamine is 354.12 g/mol.
Where can I buy Allithiamine?
You can request a quote for Allithiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allithiamine?
Yes, KEHONG BIO provides custom synthesis services for Allithiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.