sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one

C4H3N2NaO2S — CID 170920415

IUPACsodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one
SMILESO=c1cc(O)[n-]c(=S)[nH]1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H,(H3,5,6,7,8,9);/q;+1/p-1
InChIKeyYAPBKIOWSSHYFL-UHFFFAOYSA-M
MW166.14 g/mol
LogP-3.23
Rot. Bonds

About sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one

sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one (PubChem CID 170920415) has the molecular formula C4H3N2NaO2S and a molecular weight of 166.14 g/mol. Its IUPAC name is sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one.

Molecular Properties

Compound Namesodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one
PubChem CID170920415
Molecular FormulaC4H3N2NaO2S
Molecular Weight166.14 g/mol
Exact Mass165.98
IUPAC Namesodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one
SMILESO=c1cc(O)[n-]c(=S)[nH]1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H,(H3,5,6,7,8,9);/q;+1/p-1
InChIKeyYAPBKIOWSSHYFL-UHFFFAOYSA-M
XLogP-3.23
TPSA67.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-3.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one 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 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one?
The IUPAC name of sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one (CID 170920415) is sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one.
What is the SMILES notation for sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one?
The canonical SMILES for sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one is O=c1cc(O)[n-]c(=S)[nH]1.[Na+].
What is the InChIKey of sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one?
The InChIKey is YAPBKIOWSSHYFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H,(H3,5,6,7,8,9);/q;+1/p-1.
What are the key properties of sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one?
sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one has a molecular weight of 166.14 g/mol, XLogP of -3.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-hydroxy-2-sulfanylidenepyrimidin-1-id-4-one is sourced from PubChem (CID 170920415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).