5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H18N2O2S — CID 5476670

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)=CCC/C(C)=C/C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C14H18N2O2S/c1-9(2)5-4-6-10(3)7-8-11-12(17)15-14(19)16-13(11)18/h5,7-8H,4,6H2,1-3H3,(H2,15,16,17,18,19)/b10-7+
InChIKeySGQYMUFIJQGBAB-JXMROGBWSA-N
MW278.38 g/mol
LogP2.14
Rot. Bonds4

About 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5476670) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5476670
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)=CCC/C(C)=C/C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C14H18N2O2S/c1-9(2)5-4-6-10(3)7-8-11-12(17)15-14(19)16-13(11)18/h5,7-8H,4,6H2,1-3H3,(H2,15,16,17,18,19)/b10-7+
InChIKeySGQYMUFIJQGBAB-JXMROGBWSA-N
XLogP2.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5476670) is 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)=CCC/C(C)=C/C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SGQYMUFIJQGBAB-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(2)5-4-6-10(3)7-8-11-12(17)15-14(19)16-13(11)18/h5,7-8H,4,6H2,1-3H3,(H2,15,16,17,18,19)/b10-7+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 278.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5476670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).