sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C13H21N2NaO2S2 — CID 23716039

IUPACsodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCCSCCCC1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C13H22N2O2S2.Na/c1-3-5-8-19-9-6-7-13(4-2)10(16)14-12(18)15-11(13)17;/h3-9H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyNTEYOHHIALVMJP-UHFFFAOYSA-M
MW324.45 g/mol
LogP0.02
Rot. Bonds8

About sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 23716039) has the molecular formula C13H21N2NaO2S2 and a molecular weight of 324.45 g/mol. Its IUPAC name is sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID23716039
Molecular FormulaC13H21N2NaO2S2
Molecular Weight324.45 g/mol
Exact Mass324.09
IUPAC Namesodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCCSCCCC1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C13H22N2O2S2.Na/c1-3-5-8-19-9-6-7-13(4-2)10(16)14-12(18)15-11(13)17;/h3-9H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyNTEYOHHIALVMJP-UHFFFAOYSA-M
XLogP0.02
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703939
5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572
sodium 5-ethyl-5-(2-hydroxyethyl)pyrimidin-3-ide-2,4,6-trione
CID 24834157
sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716048
5-(butylsulfanylmethyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 23622371
sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716080
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
CID 13389383
sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
CID 173031111
sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione
CID 23716033
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
1-butylsulfanylbutane;hydroiodide
CID 160789075
CID 88794374
CID 88794374

Frequently Asked Questions

What is the IUPAC name of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 23716039) is sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is CCCCSCCCC1(CC)C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is NTEYOHHIALVMJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N2O2S2.Na/c1-3-5-8-19-9-6-7-13(4-2)10(16)14-12(18)15-11(13)17;/h3-9H2,1-2H3,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 324.45 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 23716039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).