5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H19N3O2S — CID 6376062

IUPAC5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H19N3O2S/c1-3-20(4-2)13-10-8-12(9-11-13)6-5-7-14-15(21)18-17(23)19-16(14)22/h5-11H,3-4H2,1-2H3,(H2,18,19,21,22,23)/b6-5+
InChIKeyPQAJYKROAHMHFM-AATRIKPKSA-N
MW329.43 g/mol
LogP2.00
Rot. Bonds5

About 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6376062) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6376062
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H19N3O2S/c1-3-20(4-2)13-10-8-12(9-11-13)6-5-7-14-15(21)18-17(23)19-16(14)22/h5-11H,3-4H2,1-2H3,(H2,18,19,21,22,23)/b6-5+
InChIKeyPQAJYKROAHMHFM-AATRIKPKSA-N
XLogP2.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6376062) is 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PQAJYKROAHMHFM-AATRIKPKSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-20(4-2)13-10-8-12(9-11-13)6-5-7-14-15(21)18-17(23)19-16(14)22/h5-11H,3-4H2,1-2H3,(H2,18,19,21,22,23)/b6-5+.
What are the key properties of 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 329.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-(diethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6376062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).