About 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine
1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine (PubChem CID 3477166) has the molecular formula C22H21ClF3N3S
and a molecular weight of 451.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine.
Molecular Properties
| Compound Name | 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine |
|---|
| PubChem CID | 3477166 |
|---|
| Molecular Formula | C22H21ClF3N3S |
|---|
| Molecular Weight | 451.95 g/mol |
|---|
| Exact Mass | 451.11 |
|---|
| IUPAC Name | 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine |
|---|
| SMILES | CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1cccc(Cl)c1 |
|---|
| InChI | InChI=1S/C22H21ClF3N3S/c1-30-20-28-19(27-17-9-5-7-15(13-17)22(24,25)26)21(11-3-2-4-12-21)29(20)18-10-6-8-16(23)14-18/h5-10,13-14H,2-4,11-12H2,1H3/b27-19- |
|---|
| InChIKey | NULKBPCBRASDKM-DIBXZPPDSA-N |
|---|
| XLogP | 7.33 |
|---|
| TPSA | 27.96 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 451.95 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine 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 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine?
The IUPAC name of 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine (CID 3477166) is 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine?
The canonical SMILES for 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine is CSC1=N/C(=N\c2cccc(C(F)(F)F)c2)C2(CCCCC2)N1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine?
The InChIKey is NULKBPCBRASDKM-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H21ClF3N3S/c1-30-20-28-19(27-17-9-5-7-15(13-17)22(24,25)26)21(11-3-2-4-12-21)29(20)18-10-6-8-16(23)14-18/h5-10,13-14H,2-4,11-12H2,1H3/b27-19-.
What are the key properties of 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine?
1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine has a molecular weight of 451.95 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]dec-2-en-4-imine is sourced from PubChem (CID 3477166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).