S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate
TL;DR: S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate (CAS 4665-24-1) is a chemical compound with molecular formula C13H17N3O5S and molecular weight 327.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate
Also Known As: S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate, S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioat, S-[2-(butan-2-yl)-4,6-dinitrophenyl] dimethylcarbamothioate, CARBAMIC ACID,DIMETHYLTHIO-, S-(2-SEC-BUTYL-4,6-DINITROPHENYL) ESTER (7CI,8CI)
| Molecular Formula | C13H17N3O5S |
|---|---|
| Molecular Weight | 327.09 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 137.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 327.0889 |
| Heavy Atoms | 22 |
| Complexity | 434.0 |
Chemical Identifiers
| CAS Number | 4665-24-1 |
|---|---|
| SMILES | CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])SC(=O)N(C)C |
| InChIKey | NEHKDFZUCXYFLB-UHFFFAOYSA-N |
Product Overview
S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate (CAS 4665-24-1), with molecular formula C13H17N3O5S and molecular weight 327.09 g/mol. IUPAC: S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate.
Chemical Property Profile of S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate
Property Insights of S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate
The XLogP value of 3.7 indicates that S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 137.0 Ų falls within the moderate polarity range, balancing permeability and solubility for S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate. Following Lipinski's Rule of Five, S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate has 0 hydrogen bond donor(s) and 6 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 S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate?
The CAS number of S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate is 4665-24-1.
What is the molecular formula of S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate?
The molecular formula of S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate is C13H17N3O5S.
What is the molecular weight of S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate?
The molecular weight of S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate is 327.09 g/mol.
Where can I buy S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate?
You can request a quote for S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate?
Yes, KEHONG BIO provides custom synthesis services for S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.