4-Diethylaminophenyl isothiocyanate
TL;DR: 4-Diethylaminophenyl isothiocyanate (CAS 84381-54-4) is a chemical compound with molecular formula C11H14N2S and molecular weight 206.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,N-diethyl-4-isothiocyanatoaniline
Also Known As: 4-Diethylaminophenyl isothiocyanate, N,N-Diethyl-4-isothiocyanatoaniline, 4-Diethylaminophenylisothiocyanate, N,N-diethyl-4-isothiocyanato-aniline, 4-(diethylamino)benzenisothiocyanate
| Molecular Formula | C11H14N2S |
|---|---|
| Molecular Weight | 206.09 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 47.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 206.08777 |
| Heavy Atoms | 14 |
| Complexity | 199.0 |
Chemical Identifiers
| CAS Number | 84381-54-4 |
|---|---|
| SMILES | CCN(CC)C1=CC=C(C=C1)N=C=S |
| InChIKey | PGWXUTHWTCRUAM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Diethylaminophenyl isothiocyanate (CAS 84381-54-4), with molecular formula C11H14N2S and molecular weight 206.09 g/mol. IUPAC: N,N-diethyl-4-isothiocyanatoaniline.
Chemical Property Profile of 4-Diethylaminophenyl isothiocyanate
Property Insights of 4-Diethylaminophenyl isothiocyanate
The XLogP value of 4.7 indicates that 4-Diethylaminophenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.7 Ų, 4-Diethylaminophenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Diethylaminophenyl isothiocyanate has 0 hydrogen bond donor(s) and 3 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 4-Diethylaminophenyl isothiocyanate?
The CAS number of 4-Diethylaminophenyl isothiocyanate is 84381-54-4.
What is the molecular formula of 4-Diethylaminophenyl isothiocyanate?
The molecular formula of 4-Diethylaminophenyl isothiocyanate is C11H14N2S.
What is the molecular weight of 4-Diethylaminophenyl isothiocyanate?
The molecular weight of 4-Diethylaminophenyl isothiocyanate is 206.09 g/mol.
Where can I buy 4-Diethylaminophenyl isothiocyanate?
You can request a quote for 4-Diethylaminophenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Diethylaminophenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Diethylaminophenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.