sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride

C8H13N2NaO2S — CID 173031111

IUPACsodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
SMILESCCC1(CC)C(=O)NC(=S)NC1=O.[H-].[Na+]
InChIInChI=1S/C8H12N2O2S.Na.H/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;;/h3-4H2,1-2H3,(H2,9,10,11,12,13);;/q;+1;-1
InChIKeyVIIGMXYLIBGLAP-UHFFFAOYSA-N
MW224.26 g/mol
LogP-2.56
Rot. Bonds2

About sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride

sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride (PubChem CID 173031111) has the molecular formula C8H13N2NaO2S and a molecular weight of 224.26 g/mol. Its IUPAC name is sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride.

Molecular Properties

Compound Namesodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
PubChem CID173031111
Molecular FormulaC8H13N2NaO2S
Molecular Weight224.26 g/mol
Exact Mass224.06
IUPAC Namesodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride
SMILESCCC1(CC)C(=O)NC(=S)NC1=O.[H-].[Na+]
InChIInChI=1S/C8H12N2O2S.Na.H/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;;/h3-4H2,1-2H3,(H2,9,10,11,12,13);;/q;+1;-1
InChIKeyVIIGMXYLIBGLAP-UHFFFAOYSA-N
XLogP-2.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride?
The IUPAC name of sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride (CID 173031111) is sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride.
What is the SMILES notation for sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride?
The canonical SMILES for sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride is CCC1(CC)C(=O)NC(=S)NC1=O.[H-].[Na+].
What is the InChIKey of sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride?
The InChIKey is VIIGMXYLIBGLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S.Na.H/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;;/h3-4H2,1-2H3,(H2,9,10,11,12,13);;/q;+1;-1.
What are the key properties of sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride?
sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride has a molecular weight of 224.26 g/mol, XLogP of -2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydride is sourced from PubChem (CID 173031111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).