5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine
TL;DR: 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine (CAS 13996-07-1) is a chemical compound with molecular formula C12H9N3S and molecular weight 227.05171 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
Also Known As: 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine, AN-913/13813002, 2-Methyl-6-phenyl-4-thioxo-1,4-dihydropyrimidine-5-carbonitrile, 2-methyl-6-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile, 2-Methyl-4-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinecarbonitrile
Technical Specifications
| Molecular Formula | C12H9N3S |
| Molecular Weight | 227.05171 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 80.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 227.05171 Da |
| Heavy Atoms | 16 |
| Complexity | 419.0 |
| SMILES | CC1=NC(=S)C(=C(N1)C2=CC=CC=C2)C#N |
| InChIKey | XZABCLSHFJAYMO-UHFFFAOYSA-N |
Chemical Property Profile of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine
Property Insights of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine. The TPSA of 80.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine. Following Lipinski's Rule of Five, 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine has 1 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine?
The CAS number of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine is 13996-07-1.
What is the molecular formula of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine?
The molecular formula of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine is C12H9N3S.
What is the molecular weight of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine?
The molecular weight of 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine is 227.05171 g/mol.
Where can I buy 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine?
You can request a quote for 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine?
Yes, CoreyChem provides custom synthesis services for 5-Cyano-2-methyl-6-phenyl-4-thioxo-3,4-dihydropyrimidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.