About N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide
N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide (PubChem CID 22301910) has the molecular formula C15H17ClN4OS
and a molecular weight of 336.85 g/mol. Its IUPAC name is N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide.
Molecular Properties
| Compound Name | N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide |
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| PubChem CID | 22301910 |
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| Molecular Formula | C15H17ClN4OS |
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| Molecular Weight | 336.85 g/mol |
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| Exact Mass | 336.08 |
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| IUPAC Name | N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide |
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| SMILES | CSC(=C/C(=N/N)c1cc2cc(Cl)ccc2o1)/N=C/N(C)C |
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| InChI | InChI=1S/C15H17ClN4OS/c1-20(2)9-18-15(22-3)8-12(19-17)14-7-10-6-11(16)4-5-13(10)21-14/h4-9H,17H2,1-3H3/b15-8+,18-9+,19-12- |
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| InChIKey | OMGQHQAFCLPFKD-OATSACJZSA-N |
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| XLogP | 3.54 |
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| TPSA | 67.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 336.85 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide (CID 22301910) is N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide is CSC(=C/C(=N/N)c1cc2cc(Cl)ccc2o1)/N=C/N(C)C.
What is the InChIKey of N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide?
The InChIKey is OMGQHQAFCLPFKD-OATSACJZSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-20(2)9-18-15(22-3)8-12(19-17)14-7-10-6-11(16)4-5-13(10)21-14/h4-9H,17H2,1-3H3/b15-8+,18-9+,19-12-.
What are the key properties of N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide?
N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide has a molecular weight of 336.85 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E,3Z)-3-(5-chloro-1-benzofuran-2-yl)-3-hydrazinylidene-1-methylsulfanylprop-1-enyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 22301910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).