![2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile structure](/static/products/716/716331-11-2.png)
2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile
TL;DR: 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile (CAS 716331-11-2) is a chemical compound with molecular formula C14H12N4O2S and molecular weight 300.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[6-hydroxy-1-(4-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]acetonitrile
Also Known As: 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile, ({(E)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene]methyl}amino)acetonitrile, (Z)-2-(((4,6-dioxo-2-thioxo-1-(p-tolyl)tetrahydropyrimidin-5(2H)-ylidene)methyl)amino)acetonitrile, 2-[[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]amino]acetonitrile
| Molecular Formula | C14H12N4O2S |
|---|---|
| Molecular Weight | 300.07 g/mol |
| LogP | 1.85159 |
| Topological Polar Surface Area | 94.17 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 300.06808 |
| Heavy Atoms | 21 |
| Complexity | 841.2485 |
Chemical Identifiers
| CAS Number | 716331-11-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C=NCC#N)O |
Product Overview
2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile (CAS 716331-11-2), with molecular formula C14H12N4O2S and molecular weight 300.07 g/mol. IUPAC: 2-[[6-hydroxy-1-(4-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]acetonitrile.
Chemical Property Profile of 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile
Property Insights of 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile
The XLogP value of 1.85159 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile. The TPSA of 94.17 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile. Following Lipinski's Rule of Five, 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile has 2 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 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile?
The CAS number of 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile is 716331-11-2.
What is the molecular formula of 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile?
The molecular formula of 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile is C14H12N4O2S.
What is the molecular weight of 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile?
The molecular weight of 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile is 300.07 g/mol.
Where can I buy 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile?
You can request a quote for 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methylamino]acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.