sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H16N2NaO2S+ — CID 54608287

IUPACsodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(CC)(CC)C(=O)NC1=S.[Na+]
InChIInChI=1S/C11H16N2O2S.Na/c1-4-7-13-9(15)11(5-2,6-3)8(14)12-10(13)16;/h4H,1,5-7H2,2-3H3,(H,12,14,16);/q;+1
InChIKeyDSPCHRXQBWIGSG-UHFFFAOYSA-N
MW263.32 g/mol
LogP-1.77
Rot. Bonds4

About sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 54608287) has the molecular formula C11H16N2NaO2S+ and a molecular weight of 263.32 g/mol. Its IUPAC name is sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Namesodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID54608287
Molecular FormulaC11H16N2NaO2S+
Molecular Weight263.32 g/mol
Exact Mass263.08
IUPAC Namesodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(CC)(CC)C(=O)NC1=S.[Na+]
InChIInChI=1S/C11H16N2O2S.Na/c1-4-7-13-9(15)11(5-2,6-3)8(14)12-10(13)16;/h4H,1,5-7H2,2-3H3,(H,12,14,16);/q;+1
InChIKeyDSPCHRXQBWIGSG-UHFFFAOYSA-N
XLogP-1.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.77
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 54608287) is sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(CC)(CC)C(=O)NC1=S.[Na+].
What is the InChIKey of sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DSPCHRXQBWIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S.Na/c1-4-7-13-9(15)11(5-2,6-3)8(14)12-10(13)16;/h4H,1,5-7H2,2-3H3,(H,12,14,16);/q;+1.
What are the key properties of sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 263.32 g/mol, XLogP of -1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 54608287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).