S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate
TL;DR: S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate (CAS 51308-71-5) is a chemical compound with molecular formula C25H36N2OS and molecular weight 412.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[(4-tert-butylphenyl)methyl] N-(2-octyl-3-pyridinyl)carbamothioate
Also Known As: S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate, Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-octyl ester, S-[(4-tert-butylphenyl)methyl] N-(2-octylpyridin-3-yl)carbamothioate, S-[(4-tert-Butylphenyl)methyl] hydrogen (2-octylpyridin-3-yl)carbonimidothioate, RefChem:333492
| Molecular Formula | C25H36N2OS |
|---|---|
| Molecular Weight | 412.25 g/mol |
| LogP | 7.7474 |
| Topological Polar Surface Area | 41.99 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 10 |
| Exact Mass | 412.25482 |
| Heavy Atoms | 29 |
| Complexity | 750.1638 |
Chemical Identifiers
| CAS Number | 51308-71-5 |
|---|---|
| SMILES | CCCCCCCCC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)C(C)(C)C |
Product Overview
S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate (CAS 51308-71-5), with molecular formula C25H36N2OS and molecular weight 412.25 g/mol. IUPAC: S-[(4-tert-butylphenyl)methyl] N-(2-octyl-3-pyridinyl)carbamothioate.
Chemical Property Profile of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate
Property Insights of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate
The XLogP value of 7.7474 indicates that S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.99 Ų, S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate?
The CAS number of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate is 51308-71-5.
What is the molecular formula of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate?
The molecular formula of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate is C25H36N2OS.
What is the molecular weight of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate?
The molecular weight of S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate is 412.25 g/mol.
Where can I buy S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate?
You can request a quote for S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate?
Yes, KEHONG BIO provides custom synthesis services for S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-octyl 3-pyridinylcarbonimidothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.