6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
TL;DR: 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (CAS 70638-53-8) is a chemical compound with molecular formula C12H9N3OS and molecular weight 243.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
Also Known As: TQR957, 5-cyano-6-(4-methylphenyl)-2-thiopyrimidone, 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile, J1.416.661K, 6-(4-methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
| Molecular Formula | C12H9N3OS |
|---|---|
| Molecular Weight | 243.05 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 97.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 243.04663 |
| Heavy Atoms | 17 |
| Complexity | 438.0 |
Chemical Identifiers
| CAS Number | 70638-53-8 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)C#N |
| InChIKey | KWPORPUTWFECTQ-UHFFFAOYSA-N |
Product Overview
6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (CAS 70638-53-8), with molecular formula C12H9N3OS and molecular weight 243.05 g/mol. IUPAC: 6-(4-methylphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
Chemical Property Profile of 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
Property Insights of 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile. The TPSA of 97.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile. Following Lipinski's Rule of Five, 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile has 2 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 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
The CAS number of 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is 70638-53-8.
What is the molecular formula of 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
The molecular formula of 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is C12H9N3OS.
What is the molecular weight of 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
The molecular weight of 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is 243.05 g/mol.
Where can I buy 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
You can request a quote for 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.