sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate

C13H21N2NaO2S2 — CID 23706615

IUPACsodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate
SMILESCCCC1(C(C)SCC(C)C)C(=O)NC(=S)N=C1[O-].[Na+]
InChIInChI=1S/C13H22N2O2S2.Na/c1-5-6-13(9(4)19-7-8(2)3)10(16)14-12(18)15-11(13)17;/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyHJQLILKRMRHCNU-UHFFFAOYSA-M
MW324.45 g/mol
LogP-1.27
Rot. Bonds6

About sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate

sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate (PubChem CID 23706615) has the molecular formula C13H21N2NaO2S2 and a molecular weight of 324.45 g/mol. Its IUPAC name is sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

Compound Namesodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate
PubChem CID23706615
Molecular FormulaC13H21N2NaO2S2
Molecular Weight324.45 g/mol
Exact Mass324.09
IUPAC Namesodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate
SMILESCCCC1(C(C)SCC(C)C)C(=O)NC(=S)N=C1[O-].[Na+]
InChIInChI=1S/C13H22N2O2S2.Na/c1-5-6-13(9(4)19-7-8(2)3)10(16)14-12(18)15-11(13)17;/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyHJQLILKRMRHCNU-UHFFFAOYSA-M
XLogP-1.27
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-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
5-(1-butylsulfanylethyl)-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033438
CID 131883137
CID 131883137
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
sodium 5-(1-ethylsulfanylethyl)-5-hexyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716048
sodium 5-(1-ethylsulfanylethyl)-4,6-dioxo-5-prop-2-enyl-1H-pyrimidin-2-olate
CID 23703869
sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
CID 71308385
CID 71308385
5-[(Z,2S)-pent-3-en-2-yl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 92524095
sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate
CID 23703800

Frequently Asked Questions

What is the IUPAC name of sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate?
The IUPAC name of sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate (CID 23706615) is sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate.
What is the SMILES notation for sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate?
The canonical SMILES for sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate is CCCC1(C(C)SCC(C)C)C(=O)NC(=S)N=C1[O-].[Na+].
What is the InChIKey of sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate?
The InChIKey is HJQLILKRMRHCNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N2O2S2.Na/c1-5-6-13(9(4)19-7-8(2)3)10(16)14-12(18)15-11(13)17;/h8-9H,5-7H2,1-4H3,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate?
sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 324.45 g/mol, XLogP of -1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[1-(2-methylpropylsulfanyl)ethyl]-6-oxo-5-propyl-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 23706615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).