4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile
TL;DR: 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile (CAS 2228-12-8) is a chemical compound with molecular formula C12H9N3S and molecular weight 227.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
Also Known As: J1.013.978C, 4-methyl-2-phenyl-6-mercaptopyrimidine-5-carbonitrile, 4-methyl-6-marcapto-2-phenylpyrimidine-5-carbonitrile, 4-methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile, 4-methyl-2-phenyl-6-sulfanylidene-3H-pyrimidine-5-carbonitrile
| Molecular Formula | C12H9N3S |
|---|---|
| Molecular Weight | 227.05 g/mol |
| LogP | 2.98629 |
| Topological Polar Surface Area | 52.47 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 227.05171 |
| Heavy Atoms | 16 |
| Complexity | 608.39636 |
Chemical Identifiers
| CAS Number | 2228-12-8 |
|---|---|
| SMILES | CC1=C(C(=S)N=C(N1)C2=CC=CC=C2)C#N |
Product Overview
4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile (CAS 2228-12-8), with molecular formula C12H9N3S and molecular weight 227.05 g/mol. IUPAC: 6-methyl-2-phenyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
Chemical Property Profile of 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile
Property Insights of 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile
The XLogP value of 2.98629 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile. With a topological polar surface area (TPSA) of 52.47 Ų, 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile has 1 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 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile?
The CAS number of 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile is 2228-12-8.
What is the molecular formula of 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile?
The molecular formula of 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile is C12H9N3S.
What is the molecular weight of 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile?
The molecular weight of 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile is 227.05 g/mol.
Where can I buy 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile?
You can request a quote for 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.