RefChem:371989
TL;DR: RefChem:371989 (CAS 43040-58-0) is a chemical compound with molecular formula C21H25ClN2S2 and molecular weight 404.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1-(4-methylpiperazin-1-yl)ethanethione;hydrochloride
Also Known As: Piperazine, 1-(2-(6,11-dihydrodibenzo(b,e)thiepin-2-yl)-1-thioxoethyl)-4-methyl-, monohydrochloride, 2-(4-Methylpiperazinothiocarbonylmethyl)-6H,11H-dibenzo(b,e)thiepin hydrochloride, 1-(2-(6,11-Dihydrodibenzo(b,e)thiepin-2-yl)-1-thioxoethyl)-4-methylpiperazine hydrochloride, 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1-(4-methylpiperazin-1-yl)ethanethione hydrochloride, 2-(6,11-Dihydrodibenzo[b,e]thiepin-2-yl)-1-(4-methylpiperazin-1-yl)ethane-1-thione--hydrogen chloride (1/1)
| Molecular Formula | C21H25ClN2S2 |
|---|---|
| Molecular Weight | 404.11 g/mol |
| LogP | 4.4222 |
| Topological Polar Surface Area | 63.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 404.11478 |
| Heavy Atoms | 26 |
| Complexity | 461.0 |
Chemical Identifiers
| CAS Number | 43040-58-0 |
|---|---|
| SMILES | CN1CCN(CC1)C(=S)CC2=CC3=C(C=C2)SCC4=CC=CC=C4C3.Cl |
| InChIKey | OLPWDUUYUSQDCE-UHFFFAOYSA-N |
Product Overview
RefChem:371989 (CAS 43040-58-0), with molecular formula C21H25ClN2S2 and molecular weight 404.11 g/mol. IUPAC: 2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1-(4-methylpiperazin-1-yl)ethanethione;hydrochloride.
Chemical Property Profile of RefChem:371989
Property Insights of RefChem:371989
The XLogP value of 4.4222 indicates that RefChem:371989 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.9 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:371989. Following Lipinski's Rule of Five, RefChem:371989 has 1 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 RefChem:371989?
The CAS number of RefChem:371989 is 43040-58-0.
What is the molecular formula of RefChem:371989?
The molecular formula of RefChem:371989 is C21H25ClN2S2.
What is the molecular weight of RefChem:371989?
The molecular weight of RefChem:371989 is 404.11 g/mol.
Where can I buy RefChem:371989?
You can request a quote for RefChem:371989 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:371989?
Yes, KEHONG BIO provides custom synthesis services for RefChem:371989 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.