About N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide
N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide (PubChem CID 146546070) has the molecular formula C24H31N3O3S
and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide.
Molecular Properties
| Compound Name | N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide |
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| PubChem CID | 146546070 |
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| Molecular Formula | C24H31N3O3S |
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| Molecular Weight | 441.60 g/mol |
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| Exact Mass | 441.21 |
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| IUPAC Name | N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide |
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| SMILES | CCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NC(=O)C3CCC3)c2)cc1C |
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| InChI | InChI=1S/C24H31N3O3S/c1-6-27(4)16-25-22-13-18(3)23(14-17(22)2)30-20-11-8-12-21(15-20)31(5,29)26-24(28)19-9-7-10-19/h8,11-16,19H,6-7,9-10H2,1-5H3/b25-16+ |
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| InChIKey | QFHHUIJLWQTNGV-PCLIKHOPSA-N |
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| XLogP | 5.49 |
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| TPSA | 71.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 441.60 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
The IUPAC name of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide (CID 146546070) is N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide.
What is the SMILES notation for N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
The canonical SMILES for N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide is CCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NC(=O)C3CCC3)c2)cc1C.
What is the InChIKey of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
The InChIKey is QFHHUIJLWQTNGV-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-6-27(4)16-25-22-13-18(3)23(14-17(22)2)30-20-11-8-12-21(15-20)31(5,29)26-24(28)19-9-7-10-19/h8,11-16,19H,6-7,9-10H2,1-5H3/b25-16+.
What are the key properties of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide has a molecular weight of 441.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide is sourced from PubChem (CID 146546070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).