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

C13H12N2NaO2S+ — CID 54600111

IUPACsodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(c2ccccc2)C(=O)NC1=S.[Na+]
InChIInChI=1S/C13H12N2O2S.Na/c1-2-8-15-12(17)10(11(16)14-13(15)18)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,14,16,18);/q;+1
InChIKeyOBAGQZMFERMUDW-UHFFFAOYSA-N
MW283.31 g/mol
LogP-1.80
Rot. Bonds3

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

sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 54600111) has the molecular formula C13H12N2NaO2S+ and a molecular weight of 283.31 g/mol. Its IUPAC name is sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Namesodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID54600111
Molecular FormulaC13H12N2NaO2S+
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namesodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(c2ccccc2)C(=O)NC1=S.[Na+]
InChIInChI=1S/C13H12N2O2S.Na/c1-2-8-15-12(17)10(11(16)14-13(15)18)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,14,16,18);/q;+1
InChIKeyOBAGQZMFERMUDW-UHFFFAOYSA-N
XLogP-1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-1.80
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 54600111) is sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(c2ccccc2)C(=O)NC1=S.[Na+].
What is the InChIKey of sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is OBAGQZMFERMUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S.Na/c1-2-8-15-12(17)10(11(16)14-13(15)18)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,14,16,18);/q;+1.
What are the key properties of sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 283.31 g/mol, XLogP of -1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-phenyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 54600111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).