1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one
TL;DR: 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one (CAS 1024224-32-5) is a chemical compound with molecular formula C8H13N3OS and molecular weight 199.07793 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
5-tert-butyl-3-oxo-1H-pyrazole-2-carbothioamide
Also Known As: 5-tert-butyl-3-oxo-1H-pyrazole-2-carbothioamide, 1-(AMINOTHIOXOMETHYL)-3-(TERT-BUTYL)-3-PYRAZOLIN-5-ONE, 5-oxo-3-tert-butyl-2H-pyrazole-1-carbothioamide, 3-tert-butyl-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide, 3-(tert-Butyl)-5-oxo-2,5-dihydro-1H-pyrazole-1-carbothioamide
Technical Specifications
| Molecular Formula | C8H13N3OS |
| Molecular Weight | 199.07793 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 90.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 199.07793 Da |
| Heavy Atoms | 13 |
| Complexity | 290.0 |
| SMILES | CC(C)(C)C1=CC(=O)N(N1)C(=S)N |
| InChIKey | SFONXGCUXWBABP-UHFFFAOYSA-N |
Chemical Property Profile of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one
Property Insights of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one. The TPSA of 90.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one. Following Lipinski's Rule of Five, 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one 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
What is the CAS number of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one?
The CAS number of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one is 1024224-32-5.
What is the molecular formula of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one?
The molecular formula of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one is C8H13N3OS.
What is the molecular weight of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one?
The molecular weight of 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one is 199.07793 g/mol.
Where can I buy 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one?
You can request a quote for 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one?
Yes, CoreyChem provides custom synthesis services for 1-(Aminothioxomethyl)-3-(tert-butyl)-3-pyrazolin-5-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.