About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate (PubChem CID 174882016) has the molecular formula C27H38N4O5S
and a molecular weight of 530.69 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate.
Molecular Properties
| Compound Name | N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate |
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| PubChem CID | 174882016 |
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| Molecular Formula | C27H38N4O5S |
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| Molecular Weight | 530.69 g/mol |
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| Exact Mass | 530.26 |
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| IUPAC Name | N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate |
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| SMILES | CNC(=O)ON=C(C)SC.COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C |
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| InChI | InChI=1S/C22H28N2O3.C5H10N2O2S/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3;1-4(10-3)7-9-5(8)6-2/h8-13H,1-7H3,(H,23,25);1-3H3,(H,6,8) |
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| InChIKey | JVRQTIBCBMSAHF-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 109.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.69 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate (CID 174882016) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate is CNC(=O)ON=C(C)SC.COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate?
The InChIKey is JVRQTIBCBMSAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C5H10N2O2S/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3;1-4(10-3)7-9-5(8)6-2/h8-13H,1-7H3,(H,23,25);1-3H3,(H,6,8).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate has a molecular weight of 530.69 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 174882016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).