4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol
TL;DR: 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol (CAS 505053-95-2) is a chemical compound with molecular formula C12H7F3N2O2S and molecular weight 300.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
Also Known As: 4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol, BAS 03153261, 4-(1,3-BENZODIOXOL-5-YL)-6-(TRIFLUOROMETHYL)-PYRIMIDINE-2-THIOL, 4-(Benzo[d][1,3]dioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol, 4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
| Molecular Formula | C12H7F3N2O2S |
|---|---|
| Molecular Weight | 300.02 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 74.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 300.01804 |
| Heavy Atoms | 20 |
| Complexity | 490.0 |
Chemical Identifiers
| CAS Number | 505053-95-2 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C3=NC(=S)NC(=C3)C(F)(F)F |
| InChIKey | KWRZOKZAWGEYPO-UHFFFAOYSA-N |
Product Overview
4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol (CAS 505053-95-2), with molecular formula C12H7F3N2O2S and molecular weight 300.02 g/mol. IUPAC: 4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
Chemical Property Profile of 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol
Property Insights of 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol. The TPSA of 74.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol. Following Lipinski's Rule of Five, 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol has 1 hydrogen bond donor(s) and 6 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-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol?
The CAS number of 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol is 505053-95-2.
What is the molecular formula of 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol?
The molecular formula of 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol is C12H7F3N2O2S.
What is the molecular weight of 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol?
The molecular weight of 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol is 300.02 g/mol.
Where can I buy 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol?
You can request a quote for 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidine-2-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.