(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H18N2O2S — CID 71509638

IUPAC(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\C=C\c2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C18H18N2O2S/c1-3-13-20-17(22)15(16(21)19(4-2)18(20)23)12-8-11-14-9-6-5-7-10-14/h3,5-12H,1,4,13H2,2H3/b11-8+,15-12-
InChIKeyPMQLUSSZBZTELM-QUHNVXOFSA-N
MW326.42 g/mol
LogP2.79
Rot. Bonds5

About (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71509638) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71509638
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)/C(=C\C=C\c2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C18H18N2O2S/c1-3-13-20-17(22)15(16(21)19(4-2)18(20)23)12-8-11-14-9-6-5-7-10-14/h3,5-12H,1,4,13H2,2H3/b11-8+,15-12-
InChIKeyPMQLUSSZBZTELM-QUHNVXOFSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71509638) is (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)/C(=C\C=C\c2ccccc2)C(=O)N(CC)C1=S.
What is the InChIKey of (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PMQLUSSZBZTELM-QUHNVXOFSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-3-13-20-17(22)15(16(21)19(4-2)18(20)23)12-8-11-14-9-6-5-7-10-14/h3,5-12H,1,4,13H2,2H3/b11-8+,15-12-.
What are the key properties of (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 326.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-ethyl-5-[(E)-3-phenylprop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71509638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).