2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate
TL;DR: 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate (CAS 68413-46-7) is a chemical compound with molecular formula C12H17N3O3S and molecular weight 283.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2,4,6-trioxo-5-pentyl-1,3-diazinan-5-yl)ethyl thiocyanate
Also Known As: NCIOpen2_004851, 2-(2,4,6-trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate, 2-(2,4,6-trioxo-5-pentyl-1,3-diazinan-5-yl)ethyl thiocyanate, 5-pentyl-5-(2-thiocyanato-ethyl)-barbituric acid
| Molecular Formula | C12H17N3O3S |
|---|---|
| Molecular Weight | 283.10 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 124.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 283.09906 |
| Heavy Atoms | 19 |
| Complexity | 407.0 |
Chemical Identifiers
| CAS Number | 68413-46-7 |
|---|---|
| SMILES | CCCCCC1(C(=O)NC(=O)NC1=O)CCSC#N |
| InChIKey | CADZKZJMEOHFHG-UHFFFAOYSA-N |
Product Overview
2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate (CAS 68413-46-7), with molecular formula C12H17N3O3S and molecular weight 283.10 g/mol. IUPAC: 2-(2,4,6-trioxo-5-pentyl-1,3-diazinan-5-yl)ethyl thiocyanate.
Chemical Property Profile of 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate
Property Insights of 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate. The TPSA of 124.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate. Following Lipinski's Rule of Five, 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate has 2 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 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate?
The CAS number of 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate is 68413-46-7.
What is the molecular formula of 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate?
The molecular formula of 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate is C12H17N3O3S.
What is the molecular weight of 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate?
The molecular weight of 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate is 283.10 g/mol.
Where can I buy 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate?
You can request a quote for 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-(2,4,6-Trioxo-5-pentylhexahydropyrimidin-5-yl)ethyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.