6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
TL;DR: 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (CAS 169772-15-0) is a chemical compound with molecular formula C12H12N2OS and molecular weight 232.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Also Known As: S-DABO deriv., DABO Thio Analogue 4b, 4-hydroxy-2-mercapto-6-(3'-methylbenzyl)pyrimidine, 6-(m-tolylmethyl)-2-thioxo-1H-pyrimidin-4-one, 4-hydroxy-2-mercapto-6-(3-methylbenzyl)pyrimidine
| Molecular Formula | C12H12N2OS |
|---|---|
| Molecular Weight | 232.07 g/mol |
| LogP | 2.33171 |
| Topological Polar Surface Area | 48.65 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 232.06703 |
| Heavy Atoms | 16 |
| Complexity | 584.40607 |
Chemical Identifiers
| CAS Number | 169772-15-0 |
|---|---|
| SMILES | CC1=CC(=CC=C1)CC2=CC(=O)NC(=S)N2 |
Product Overview
6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (CAS 169772-15-0), with molecular formula C12H12N2OS and molecular weight 232.07 g/mol. IUPAC: 6-[(3-methylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
Chemical Property Profile of 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
Property Insights of 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
The XLogP value of 2.33171 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one. With a topological polar surface area (TPSA) of 48.65 Ų, 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one has 2 hydrogen bond donor(s) and 2 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-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The CAS number of 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is 169772-15-0.
What is the molecular formula of 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The molecular formula of 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is C12H12N2OS.
What is the molecular weight of 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
The molecular weight of 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one is 232.07 g/mol.
Where can I buy 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
You can request a quote for 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for 6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.