![4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile structure](/static/products/444/444546-84-3.png)
4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile
TL;DR: 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile (CAS 444546-84-3) is a chemical compound with molecular formula C17H11N3O3S and molecular weight 337.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
Also Known As: 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile, (E)-4-(5-((1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzonitrile, 4-[5-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
| Molecular Formula | C17H11N3O3S |
|---|---|
| Molecular Weight | 337.05 g/mol |
| LogP | 2.07478 |
| Topological Polar Surface Area | 86.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 337.05212 |
| Heavy Atoms | 24 |
| Complexity | 919.30255 |
Chemical Identifiers
| CAS Number | 444546-84-3 |
|---|---|
| SMILES | CN1C(=O)/C(=C/C2=CC=C(O2)C3=CC=C(C=C3)C#N)/C(=O)NC1=S |
Product Overview
4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile (CAS 444546-84-3), with molecular formula C17H11N3O3S and molecular weight 337.05 g/mol. IUPAC: 4-[5-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile.
Chemical Property Profile of 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile
Property Insights of 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile
The XLogP value of 2.07478 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile. The TPSA of 86.34 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile. Following Lipinski's Rule of Five, 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile 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 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile?
The CAS number of 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile is 444546-84-3.
What is the molecular formula of 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile?
The molecular formula of 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile is C17H11N3O3S.
What is the molecular weight of 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile?
The molecular weight of 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile is 337.05 g/mol.
Where can I buy 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile?
You can request a quote for 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-{5-[(E)-(1-methyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]furan-2-yl}benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.