About [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone
[2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone (PubChem CID 22428913) has the molecular formula C22H19Cl2FN2OS
and a molecular weight of 449.38 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone.
Molecular Properties
| Compound Name | [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone |
|---|
| PubChem CID | 22428913 |
|---|
| Molecular Formula | C22H19Cl2FN2OS |
|---|
| Molecular Weight | 449.38 g/mol |
|---|
| Exact Mass | 448.06 |
|---|
| IUPAC Name | [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone |
|---|
| SMILES | O=C(c1ccc(F)cc1)N1C(=S)C(c2ccc(Cl)c(Cl)c2)=NC12CCCCCC2 |
|---|
| InChI | InChI=1S/C22H19Cl2FN2OS/c23-17-10-7-15(13-18(17)24)19-21(29)27(20(28)14-5-8-16(25)9-6-14)22(26-19)11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2 |
|---|
| InChIKey | BRVWXHZJJMJHFB-UHFFFAOYSA-N |
|---|
| XLogP | 6.46 |
|---|
| TPSA | 32.67 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 449.38 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone 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-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone (CID 22428913) is [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C(=S)C(c2ccc(Cl)c(Cl)c2)=NC12CCCCCC2.
What is the InChIKey of [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is BRVWXHZJJMJHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2OS/c23-17-10-7-15(13-18(17)24)19-21(29)27(20(28)14-5-8-16(25)9-6-14)22(26-19)11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2.
What are the key properties of [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone?
[2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 449.38 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.6]undec-1-en-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 22428913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).