sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C10H11N2NaO2S — CID 23715944

IUPACsodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESC=CCC1(CC=C)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C10H12N2O2S.Na/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14;/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyYEYDYMHWLHTFPM-UHFFFAOYSA-M
MW246.27 g/mol
LogP-1.56
Rot. Bonds4

About sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 23715944) has the molecular formula C10H11N2NaO2S and a molecular weight of 246.27 g/mol. Its IUPAC name is sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID23715944
Molecular FormulaC10H11N2NaO2S
Molecular Weight246.27 g/mol
Exact Mass246.04
IUPAC Namesodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESC=CCC1(CC=C)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C10H12N2O2S.Na/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14;/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyYEYDYMHWLHTFPM-UHFFFAOYSA-M
XLogP-1.56
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 23715944) is sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione is C=CCC1(CC=C)C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is YEYDYMHWLHTFPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O2S.Na/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14;/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 246.27 g/mol, XLogP of -1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-bis(prop-2-enyl)-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 23715944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).