2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione

C14H18N2O2S — CID 3951936

IUPAC2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCC1=CCCC(C)(C)C1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C14H18N2O2S/c1-8-5-4-6-14(2,3)10(8)7-9-11(17)15-13(19)16-12(9)18/h5,7,10H,4,6H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyRFJLKLZHSWXMDM-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.83
Rot. Bonds1

About 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione

2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 3951936) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID3951936
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCC1=CCCC(C)(C)C1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C14H18N2O2S/c1-8-5-4-6-14(2,3)10(8)7-9-11(17)15-13(19)16-12(9)18/h5,7,10H,4,6H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyRFJLKLZHSWXMDM-UHFFFAOYSA-N
XLogP1.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.83
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 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione (CID 3951936) is 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione is CC1=CCCC(C)(C)C1C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is RFJLKLZHSWXMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-8-5-4-6-14(2,3)10(8)7-9-11(17)15-13(19)16-12(9)18/h5,7,10H,4,6H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione?
2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 278.38 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3951936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).