TL;DR: 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE (CAS 1024523-18-9) is a chemical compound with molecular formula C22H28N4OS and molecular weight 396.1984 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(3-tert-butyl-1-methyl-4-oxoindeno[2,1-d]pyrazol-6-yl)-3-cyclohexylthiourea
Also Known As: 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE, 1-(3-tert-butyl-1-methyl-4-oxoindeno[1,2-c]pyrazol-6-yl)-3-cyclohexylthiourea, 1-(3-tert-butyl-1-methyl-4-oxo-indeno[1,2-c]pyrazol-6-yl)-3-cyclohexyl-thiourea, 3-{3-tert-butyl-1-methyl-4-oxo-1H,4H-indeno[1,2-c]pyrazol-6-yl}-1-cyclohexylthiourea, C22H28N4OS
| Molecular Formula | C22H28N4OS |
| Molecular Weight | 396.1984 g/mol |
| XLogP | 4.5 |
| Topological Polar Surface Area (TPSA) | 91.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 396.1984 Da |
| Heavy Atoms | 28 |
| Complexity | 612.0 |
| SMILES | CC(C)(C)C1=NN(C2=C1C(=O)C3=C2C=CC(=C3)NC(=S)NC4CCCCC4)C |
| InChIKey | NJIHPWLRXGCODW-UHFFFAOYSA-N |
The XLogP value of 4.5 indicates that 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE. Following Lipinski's Rule of Five, 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
The CAS number of 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE is 1024523-18-9.
The molecular formula of 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE is C22H28N4OS.
The molecular weight of 3-(TERT-BUTYL)-6-(((CYCLOHEXYLAMINO)THIOXOMETHYL)AMINO)-1-METHYLINDENO[2,3-D]PYRAZOL-4-ONE is 396.1984 g/mol.
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