6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile
TL;DR: 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile (CAS 294873-59-9) is a chemical compound with molecular formula C11H6BrN3OS and molecular weight 306.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(4-bromophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
Also Known As: TQR959, NHHKQCWSQIPXGK-UHFFFAOYSA-, BAS 00433211, 5-cyano-6-(4-bromophenyl)-2-thiopyrimidinone, J2.363.334E
| Molecular Formula | C11H6BrN3OS |
|---|---|
| Molecular Weight | 306.94 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 97.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 306.9415 |
| Heavy Atoms | 17 |
| Complexity | 443.0 |
Chemical Identifiers
| CAS Number | 294873-59-9 |
|---|---|
| SMILES | C1=CC(=CC=C1C2=C(C(=O)NC(=S)N2)C#N)Br |
| InChIKey | NHHKQCWSQIPXGK-UHFFFAOYSA-N |
Product Overview
6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile (CAS 294873-59-9), with molecular formula C11H6BrN3OS and molecular weight 306.94 g/mol. IUPAC: 6-(4-bromophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.
Chemical Property Profile of 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile
Property Insights of 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile. The TPSA of 97.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile. Following Lipinski's Rule of Five, 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-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-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile?
The CAS number of 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile is 294873-59-9.
What is the molecular formula of 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile?
The molecular formula of 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile is C11H6BrN3OS.
What is the molecular weight of 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile?
The molecular weight of 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile is 306.94 g/mol.
Where can I buy 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile?
You can request a quote for 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-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-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 6-(4-bromophenyl)-4-oxo-2-thioxo-1H-pyrimidine-5-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.