2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate
TL;DR: 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate (CAS 680212-98-0) is a chemical compound with molecular formula C14H18N2O2S and molecular weight 278.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-tert-butyl-2-isothiocyanato-3,4,5-trimethyl-6-nitrobenzene
Also Known As: 3-bromo-5-nitropyridin-4-amine, 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate, 1-tert-butyl-2-isothiocyanato-3,4,5-trimethyl-6-nitrobenzene, 2-(tert-butyl)-4,5,6-trimethyl-3-nitrophenylisothiocyanate, N-(4-chloro-3-nitrophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)urea
| Molecular Formula | C14H18N2O2S |
|---|---|
| Molecular Weight | 278.11 g/mol |
| LogP | 4.55186 |
| Topological Polar Surface Area | 55.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 278.1089 |
| Heavy Atoms | 19 |
| Complexity | 565.43915 |
Chemical Identifiers
| CAS Number | 680212-98-0 |
|---|---|
| SMILES | CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)N=C=S)C |
Product Overview
2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate (CAS 680212-98-0), with molecular formula C14H18N2O2S and molecular weight 278.11 g/mol. IUPAC: 1-tert-butyl-2-isothiocyanato-3,4,5-trimethyl-6-nitrobenzene.
Chemical Property Profile of 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate
Property Insights of 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate
The XLogP value of 4.55186 indicates that 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.5 Ų, 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate has 0 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 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate?
The CAS number of 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate is 680212-98-0.
What is the molecular formula of 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate?
The molecular formula of 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate is C14H18N2O2S.
What is the molecular weight of 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate?
The molecular weight of 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate is 278.11 g/mol.
Where can I buy 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate?
You can request a quote for 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-(tert-Butyl)-4,5,6-trimethyl-3-nitrophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.