About (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368101) has the molecular formula C17H27N4O3S+
and a molecular weight of 367.50 g/mol. Its IUPAC name is (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
Molecular Properties
| Compound Name | (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione |
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| PubChem CID | 7368101 |
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| Molecular Formula | C17H27N4O3S+ |
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| Molecular Weight | 367.50 g/mol |
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| Exact Mass | 367.18 |
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| IUPAC Name | (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione |
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| SMILES | O=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1 |
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| InChI | InChI=1S/C17H26N4O3S/c22-15-14(12-18-6-7-20-8-10-24-11-9-20)16(23)21(17(25)19-15)13-4-2-1-3-5-13/h12-14H,1-11H2,(H,19,22,25)/p+1/b18-12+/t14-/m1/s1 |
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| InChIKey | FOHDLTIUZJRAJA-CRRKTRLDSA-O |
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| XLogP | -0.84 |
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| TPSA | 75.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 25 |
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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 | 367.50 |
| LogP ≤ 5 | -0.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368101) is (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CCCCC2)C(=O)[C@@H]1/C=N/CC[NH+]1CCOCC1.
What is the InChIKey of (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FOHDLTIUZJRAJA-CRRKTRLDSA-O. The full InChI is InChI=1S/C17H26N4O3S/c22-15-14(12-18-6-7-20-8-10-24-11-9-20)16(23)21(17(25)19-15)13-4-2-1-3-5-13/h12-14H,1-11H2,(H,19,22,25)/p+1/b18-12+/t14-/m1/s1.
What are the key properties of (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 367.50 g/mol, XLogP of -0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-cyclohexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).