sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate

C13H19N2NaO2S — CID 23706636

IUPACsodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate
SMILESC=CC(C)C1(CCCCC)C(=O)NC(=S)N=C1[O-].[Na+]
InChIInChI=1S/C13H20N2O2S.Na/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17;/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyGPNKDJXICLTJCQ-UHFFFAOYSA-M
MW290.36 g/mol
LogP-1.45
Rot. Bonds6

About sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate

sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate (PubChem CID 23706636) has the molecular formula C13H19N2NaO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Namesodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate
PubChem CID23706636
Molecular FormulaC13H19N2NaO2S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Namesodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate
SMILESC=CC(C)C1(CCCCC)C(=O)NC(=S)N=C1[O-].[Na+]
InChIInChI=1S/C13H20N2O2S.Na/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17;/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyGPNKDJXICLTJCQ-UHFFFAOYSA-M
XLogP-1.45
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-butyl-6-oxo-5-(1-pentylsulfanylethyl)-2-sulfanylidenepyrimidin-4-olate
CID 23706627
sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate
CID 23706615
CID 131883137
CID 131883137
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033380
sodium 5-but-3-en-2-yl-5-propylpyrimidin-3-ide-2,4,6-trione
CID 23716065
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
5-but-3-en-2-yl-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033442
sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716048
sodium;hydride;5-pentan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 172995594
sodium 5-ethyl-5-(1-ethylsulfanylethyl)-2,6-dioxopyrimidin-4-olate
CID 102240036
CID 71308385
CID 71308385
5-[(Z,2S)-pent-3-en-2-yl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 92524095

Frequently Asked Questions

What is the IUPAC name of sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate (CID 23706636) is sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate is C=CC(C)C1(CCCCC)C(=O)NC(=S)N=C1[O-].[Na+].
What is the InChIKey of sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is GPNKDJXICLTJCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N2O2S.Na/c1-4-6-7-8-13(9(3)5-2)10(16)14-12(18)15-11(13)17;/h5,9H,2,4,6-8H2,1,3H3,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate?
sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 290.36 g/mol, XLogP of -1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-but-3-en-2-yl-6-oxo-5-pentyl-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 23706636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).