Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate
TL;DR: Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate (CAS 799780-34-0) is a chemical compound with molecular formula C18H20N4O2S and molecular weight 356.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[5-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate
Also Known As: Ethyl 4-[5-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate, ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate, ethyl 4-[5-(3-pyridinylmethyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoate, ethyl 4-[5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl]benzoate, ETHYL 4-[5-(3-PYRIDYLMETHYL)-2-THIOXO-1,3,5-TRIAZINAN-1-YL]BENZOATE
| Molecular Formula | C18H20N4O2S |
|---|---|
| Molecular Weight | 356.13 g/mol |
| LogP | 2.37 |
| Topological Polar Surface Area | 57.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 356.1307 |
| Heavy Atoms | 25 |
| Complexity | 736.5011 |
Chemical Identifiers
| CAS Number | 799780-34-0 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N2CN(CNC2=S)CC3=CN=CC=C3 |
Product Overview
Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate (CAS 799780-34-0), with molecular formula C18H20N4O2S and molecular weight 356.13 g/mol. IUPAC: ethyl 4-[5-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoate.
Chemical Property Profile of Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate
Property Insights of Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate
The XLogP value of 2.37 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate. With a topological polar surface area (TPSA) of 57.7 Ų, Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate has 1 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 Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
The CAS number of Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate is 799780-34-0.
What is the molecular formula of Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
The molecular formula of Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate is C18H20N4O2S.
What is the molecular weight of Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
The molecular weight of Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate is 356.13 g/mol.
Where can I buy Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
You can request a quote for Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(5-(pyridin-3-ylmethyl)-2-thioxo-1,3,5-triazinan-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.