sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C11H17N2NaO2S — CID 12832575

IUPACsodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyAWLILQARPMWUHA-UHFFFAOYSA-M
MW264.33 g/mol
LogP-0.86
Rot. Bonds4

About sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 12832575) has the molecular formula C11H17N2NaO2S and a molecular weight of 264.33 g/mol. Its IUPAC name is sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID12832575
Molecular FormulaC11H17N2NaO2S
Molecular Weight264.33 g/mol
Exact Mass264.09
IUPAC Namesodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyAWLILQARPMWUHA-UHFFFAOYSA-M
XLogP-0.86
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 12832575) is sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is AWLILQARPMWUHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 264.33 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 12832575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).