sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione

C4H3N2NaO2S — CID 23688947

IUPACsodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESO=C1CC(=O)NC(=S)[N-]1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1/p-1
InChIKeyUZVLHDNOORSKMZ-UHFFFAOYSA-M
MW166.14 g/mol
LogP-3.30
Rot. Bonds

About sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 23688947) has the molecular formula C4H3N2NaO2S and a molecular weight of 166.14 g/mol. Its IUPAC name is sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID23688947
Molecular FormulaC4H3N2NaO2S
Molecular Weight166.14 g/mol
Exact Mass165.98
IUPAC Namesodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESO=C1CC(=O)NC(=S)[N-]1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1/p-1
InChIKeyUZVLHDNOORSKMZ-UHFFFAOYSA-M
XLogP-3.30
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-3.30
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'}

Analyze sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 23688947) is sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione is O=C1CC(=O)NC(=S)[N-]1.[Na+].
What is the InChIKey of sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is UZVLHDNOORSKMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 166.14 g/mol, XLogP of -3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 23688947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).