sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C14H23N2NaO2S2 — CID 23716048

IUPACsodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCCCCC1(C(C)SCC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C14H24N2O2S2.Na/c1-4-6-7-8-9-14(10(3)20-5-2)11(17)15-13(19)16-12(14)18;/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1
InChIKeySPDYTFJFQNVAJR-UHFFFAOYSA-M
MW338.47 g/mol
LogP0.40
Rot. Bonds8

About sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 23716048) has the molecular formula C14H23N2NaO2S2 and a molecular weight of 338.47 g/mol. Its IUPAC name is sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID23716048
Molecular FormulaC14H23N2NaO2S2
Molecular Weight338.47 g/mol
Exact Mass338.11
IUPAC Namesodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCCCCCC1(C(C)SCC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C14H24N2O2S2.Na/c1-4-6-7-8-9-14(10(3)20-5-2)11(17)15-13(19)16-12(14)18;/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1
InChIKeySPDYTFJFQNVAJR-UHFFFAOYSA-M
XLogP0.40
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 50.40
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-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716039
sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate
CID 23706627
5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033438
sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate
CID 23706636
sodium 5-ethyl-5-(1-ethylsulfanylethyl)-2,6-dioxopyrimidin-4-olate
CID 102240036
sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
CID 23716065
sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate
CID 23706615
sodium 5-ethyl-5-[(2R)-pentan-2-yl]pyrimidin-3-ide-2,4,6-trione
CID 23692753
5-butyl-5-(3,3-dimethylbutan-2-yl)-1,3-diazinane-2,4,6-trione
CID 90679577
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922

Frequently Asked Questions

What is the IUPAC name of sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 23716048) is sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is CCCCCCC1(C(C)SCC)C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is SPDYTFJFQNVAJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24N2O2S2.Na/c1-4-6-7-8-9-14(10(3)20-5-2)11(17)15-13(19)16-12(14)18;/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19);/q;+1/p-1.
What are the key properties of sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 338.47 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 23716048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).