Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate
TL;DR: Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate (CAS 667908-79-4) is a chemical compound with molecular formula C15H21N3O2S and molecular weight 307.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate
Also Known As: ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate, ethyl 4-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate, AQ-090/41740690, 4-(5-Propyl-2-thioxo-[1,3,5]triazinan-1-yl)-benzoic acid ethyl ester
| Molecular Formula | C15H21N3O2S |
|---|---|
| Molecular Weight | 307.14 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 76.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 307.13544 |
| Heavy Atoms | 21 |
| Complexity | 370.0 |
Chemical Identifiers
| CAS Number | 667908-79-4 |
|---|---|
| SMILES | CCCN1CNC(=S)N(C1)C2=CC=C(C=C2)C(=O)OCC |
| InChIKey | GIWVMHOZRUAXDR-UHFFFAOYSA-N |
Product Overview
Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate (CAS 667908-79-4), with molecular formula C15H21N3O2S and molecular weight 307.14 g/mol. IUPAC: ethyl 4-(5-propyl-2-sulfanylidene-1,3,5-triazinan-1-yl)benzoate.
Chemical Property Profile of Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate
Property Insights of Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate. The TPSA of 76.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate. Following Lipinski's Rule of Five, Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate has 1 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 Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
The CAS number of Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate is 667908-79-4.
What is the molecular formula of Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
The molecular formula of Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate is C15H21N3O2S.
What is the molecular weight of Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
The molecular weight of Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate is 307.14 g/mol.
Where can I buy Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
You can request a quote for Ethyl 4-(5-propyl-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-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-(5-propyl-2-thioxo-1,3,5-triazinan-1-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.