sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C12H19N2NaO2S2 — CID 23674496

IUPACsodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCC(C)C1(CCSC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C12H20N2O2S2.Na/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16;/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyIPFUISOJBWATGQ-UHFFFAOYSA-M
MW310.42 g/mol
LogP-0.52
Rot. Bonds6

About sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 23674496) has the molecular formula C12H19N2NaO2S2 and a molecular weight of 310.42 g/mol. Its IUPAC name is sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID23674496
Molecular FormulaC12H19N2NaO2S2
Molecular Weight310.42 g/mol
Exact Mass310.08
IUPAC Namesodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCC(C)C1(CCSC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C12H20N2O2S2.Na/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16;/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyIPFUISOJBWATGQ-UHFFFAOYSA-M
XLogP-0.52
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 23674496) is sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is CCCC(C)C1(CCSC)C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is IPFUISOJBWATGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N2O2S2.Na/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16;/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 310.42 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-methylsulfanylethyl)-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 23674496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).