About methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (PubChem CID 3061340) has the molecular formula C26H32N6O8S5
and a molecular weight of 716.91 g/mol. Its IUPAC name is methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.
Molecular Properties
| Compound Name | methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate |
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| PubChem CID | 3061340 |
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| Molecular Formula | C26H32N6O8S5 |
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| Molecular Weight | 716.91 g/mol |
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| Exact Mass | 716.09 |
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| IUPAC Name | methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate |
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| SMILES | CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(Sc2ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc2)cc1 |
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| InChI | InChI=1S/C26H32N6O8S5/c1-17(41-7)27-39-25(35)31(5)44-29(3)23(33)37-19-9-13-21(14-10-19)43-22-15-11-20(12-16-22)38-24(34)30(4)45-32(6)26(36)40-28-18(2)42-8/h9-16H,1-8H3 |
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| InChIKey | WQFXKKJUTHUNAO-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 142.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 716.91 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (CID 3061340) is methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(Sc2ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc2)cc1.
What is the InChIKey of methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The InChIKey is WQFXKKJUTHUNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O8S5/c1-17(41-7)27-39-25(35)31(5)44-29(3)23(33)37-19-9-13-21(14-10-19)43-22-15-11-20(12-16-22)38-24(34)30(4)45-32(6)26(36)40-28-18(2)42-8/h9-16H,1-8H3.
What are the key properties of methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate has a molecular weight of 716.91 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 3061340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).