1-Thiocoumarin, 4-benzylamino-3-nitro-
TL;DR: 1-Thiocoumarin, 4-benzylamino-3-nitro- (CAS 66285-04-9) is a chemical compound with molecular formula C16H12N2O3S and molecular weight 312.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(benzylamino)-3-nitrothiochromen-2-one
Also Known As: 4-Benzylamino-3-nitro-1-thiocoumarin, 1-Thiocoumarin, 4-benzylamino-3-nitro-, 4-(benzylamino)-3-nitrothiochromen-2-one, 4-(benzylamino)-3-nitro-2H-thiochromen-2-one, 3-nitro-4-[benzylamino]benzo[e]thiin-2-one
| Molecular Formula | C16H12N2O3S |
|---|---|
| Molecular Weight | 312.06 g/mol |
| LogP | 3.7818 |
| Topological Polar Surface Area | 72.24 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 312.05685 |
| Heavy Atoms | 22 |
| Complexity | 890.78156 |
Chemical Identifiers
| CAS Number | 66285-04-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC2=C(C(=O)SC3=CC=CC=C32)[N+](=O)[O-] |
Product Overview
1-Thiocoumarin, 4-benzylamino-3-nitro- (CAS 66285-04-9), with molecular formula C16H12N2O3S and molecular weight 312.06 g/mol. IUPAC: 4-(benzylamino)-3-nitrothiochromen-2-one.
Chemical Property Profile of 1-Thiocoumarin, 4-benzylamino-3-nitro-
Property Insights of 1-Thiocoumarin, 4-benzylamino-3-nitro-
The XLogP value of 3.7818 indicates that 1-Thiocoumarin, 4-benzylamino-3-nitro- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.24 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Thiocoumarin, 4-benzylamino-3-nitro-. Following Lipinski's Rule of Five, 1-Thiocoumarin, 4-benzylamino-3-nitro- has 1 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 1-Thiocoumarin, 4-benzylamino-3-nitro-?
The CAS number of 1-Thiocoumarin, 4-benzylamino-3-nitro- is 66285-04-9.
What is the molecular formula of 1-Thiocoumarin, 4-benzylamino-3-nitro-?
The molecular formula of 1-Thiocoumarin, 4-benzylamino-3-nitro- is C16H12N2O3S.
What is the molecular weight of 1-Thiocoumarin, 4-benzylamino-3-nitro-?
The molecular weight of 1-Thiocoumarin, 4-benzylamino-3-nitro- is 312.06 g/mol.
Where can I buy 1-Thiocoumarin, 4-benzylamino-3-nitro-?
You can request a quote for 1-Thiocoumarin, 4-benzylamino-3-nitro- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Thiocoumarin, 4-benzylamino-3-nitro-?
Yes, KEHONG BIO provides custom synthesis services for 1-Thiocoumarin, 4-benzylamino-3-nitro- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.