About [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone (PubChem CID 2151646) has the molecular formula C21H20FN3OS
and a molecular weight of 381.48 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone |
|---|
| PubChem CID | 2151646 |
|---|
| Molecular Formula | C21H20FN3OS |
|---|
| Molecular Weight | 381.48 g/mol |
|---|
| Exact Mass | 381.13 |
|---|
| IUPAC Name | [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone |
|---|
| SMILES | CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccccc1 |
|---|
| InChI | InChI=1S/C21H20FN3OS/c1-24-13-11-21(12-14-24)23-18(15-7-9-17(22)10-8-15)20(27)25(21)19(26)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3 |
|---|
| InChIKey | GCKOBORPWDKQFQ-UHFFFAOYSA-N |
|---|
| XLogP | 3.52 |
|---|
| TPSA | 35.91 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 381.48 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
The IUPAC name of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone (CID 2151646) is [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone.
What is the SMILES notation for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
The canonical SMILES for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone is CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccccc1.
What is the InChIKey of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
The InChIKey is GCKOBORPWDKQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-24-13-11-21(12-14-24)23-18(15-7-9-17(22)10-8-15)20(27)25(21)19(26)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone has a molecular weight of 381.48 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone is sourced from PubChem (CID 2151646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).