sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C12H15N2NaO2S — CID 23716080

IUPACsodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C12H16N2O2S.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyNLCXJPUARXCFKD-UHFFFAOYSA-M
MW274.32 g/mol
LogP-0.80
Rot. Bonds2

About sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 23716080) has the molecular formula C12H15N2NaO2S and a molecular weight of 274.32 g/mol. Its IUPAC name is sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID23716080
Molecular FormulaC12H15N2NaO2S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Namesodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESCCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C12H16N2O2S.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyNLCXJPUARXCFKD-UHFFFAOYSA-M
XLogP-0.80
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 24892869
CID 24892869
calcium 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
CID 23618796
5-(cyclohexen-1-yl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3032457
sodium 5-(3-butylsulfanylpropyl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
CID 23716039
3-(aminomethyl)-3-(cyclohexen-1-yl)cyclobutan-1-one
CID 116659378
2-(cyclohexen-1-yl)-2-ethylpyrrolidine
CID 106653516
1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
CID 116659324
4-(cyclohexen-1-yl)-3-ethylpiperidin-4-ol
CID 106651647
[1-(cyclohexen-1-yl)cyclohexyl]methanamine
CID 116659372
4-(cycloocten-1-yl)-4-hydroxycyclohexan-1-one
CID 106651235
[1-(cyclohexen-1-yl)cyclopent-3-en-1-yl]methanamine
CID 116659353
N-[[1-(cyclohexen-1-yl)cyclopentyl]methyl]ethanamine
CID 116662225

Frequently Asked Questions

What is the IUPAC name of sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 23716080) is sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is CCC1(C2=CCCCC2)C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is NLCXJPUARXCFKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N2O2S.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 274.32 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 23716080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).