4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
TL;DR: 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (CAS 70638-52-7) is a chemical compound with molecular formula C11H7N3OS and molecular weight 229.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
Also Known As: 4-oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile, IRXNEFZOFSGSIL-UHFFFAOYSA-, 4-hydroxy-6-phenyl-2-sulfanylpyrimidine-5-carbonitrile, BAS 00232732, 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
| Molecular Formula | C11H7N3OS |
|---|---|
| Molecular Weight | 229.03 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 97.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 229.03099 |
| Heavy Atoms | 16 |
| Complexity | 412.0 |
Chemical Identifiers
| CAS Number | 70638-52-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)C#N |
| InChIKey | IRXNEFZOFSGSIL-UHFFFAOYSA-N |
Product Overview
4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile (CAS 70638-52-7), with molecular formula C11H7N3OS and molecular weight 229.03 g/mol. IUPAC: 4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
Chemical Property Profile of 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
Property Insights of 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Oxo-6-phenyl-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 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile. Following Lipinski's Rule of Five, 4-Oxo-6-phenyl-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 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
The CAS number of 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is 70638-52-7.
What is the molecular formula of 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
The molecular formula of 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is C11H7N3OS.
What is the molecular weight of 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
The molecular weight of 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile is 229.03 g/mol.
Where can I buy 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
You can request a quote for 4-Oxo-6-phenyl-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 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.