About methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate (PubChem CID 6509981) has the molecular formula C11H22N3O4PS3
and a molecular weight of 387.49 g/mol. Its IUPAC name is methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate.
Molecular Properties
| Compound Name | methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate |
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| PubChem CID | 6509981 |
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| Molecular Formula | C11H22N3O4PS3 |
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| Molecular Weight | 387.49 g/mol |
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| Exact Mass | 387.05 |
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| IUPAC Name | methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate |
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| SMILES | CS/C(C)=N\OC(=O)N(C)SN(C(C)C)P1(=S)OCCCO1 |
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| InChI | InChI=1S/C11H22N3O4PS3/c1-9(2)14(19(20)16-7-6-8-17-19)22-13(4)11(15)18-12-10(3)21-5/h9H,6-8H2,1-5H3/b12-10- |
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| InChIKey | GPDLCQIVQQFXGE-BENRWUELSA-N |
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| XLogP | 3.69 |
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| TPSA | 63.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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 | 387.49 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate (CID 6509981) is methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate is CS/C(C)=N\OC(=O)N(C)SN(C(C)C)P1(=S)OCCCO1.
What is the InChIKey of methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
The InChIKey is GPDLCQIVQQFXGE-BENRWUELSA-N. The full InChI is InChI=1S/C11H22N3O4PS3/c1-9(2)14(19(20)16-7-6-8-17-19)22-13(4)11(15)18-12-10(3)21-5/h9H,6-8H2,1-5H3/b12-10-.
What are the key properties of methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate has a molecular weight of 387.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[methyl-[propan-2-yl-(2-sulfanylidene-1,3,2λ5-dioxaphosphinan-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6509981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).