![(5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione structure](/static/products/573/573695-05-3.png)
(5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
TL;DR: (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CAS 573695-05-3) is a chemical compound with molecular formula C21H23N3O4S and molecular weight 413.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
Also Known As: (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione, (5Z)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione, (5Z)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-sulfanylpyrimidine-4,6(1H,5H)-dione, (E)-5-(((benzo[d][1,3]dioxol-5-ylmethyl)amino)methylene)-1-(2-(cyclohex-1-en-1-yl)ethyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, 5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
| Molecular Formula | C21H23N3O4S |
|---|---|
| Molecular Weight | 413.14 g/mol |
| LogP | 3.84979 |
| Topological Polar Surface Area | 88.84 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 413.14093 |
| Heavy Atoms | 29 |
| Complexity | 1084.3094 |
Chemical Identifiers
| CAS Number | 573695-05-3 |
|---|---|
| SMILES | C1CCC(=CC1)CCN2C(=C(C(=O)NC2=S)C=NCC3=CC4=C(C=C3)OCO4)O |
Product Overview
(5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CAS 573695-05-3), with molecular formula C21H23N3O4S and molecular weight 413.14 g/mol. IUPAC: 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
Chemical Property Profile of (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Property Insights of (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
The XLogP value of 3.84979 indicates that (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.84 Ų falls within the moderate polarity range, balancing permeability and solubility for (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione. Following Lipinski's Rule of Five, (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has 2 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 (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The CAS number of (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is 573695-05-3.
What is the molecular formula of (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The molecular formula of (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is C21H23N3O4S.
What is the molecular weight of (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The molecular weight of (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is 413.14 g/mol.
Where can I buy (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
You can request a quote for (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
Yes, KEHONG BIO provides custom synthesis services for (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.