1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H18N2O2S — CID 10591375

IUPAC1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H18N2O2S/c1-3-18-15(20)14(16(21)19(4-2)17(18)22)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3/b11-8+
InChIKeyWARNILUNFMPQTQ-DHZHZOJOSA-N
MW314.41 g/mol
LogP2.62
Rot. Bonds4

About 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 10591375) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID10591375
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H18N2O2S/c1-3-18-15(20)14(16(21)19(4-2)17(18)22)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3/b11-8+
InChIKeyWARNILUNFMPQTQ-DHZHZOJOSA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.62
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': '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 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 10591375) is 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WARNILUNFMPQTQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-18-15(20)14(16(21)19(4-2)17(18)22)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3/b11-8+.
What are the key properties of 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 314.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 10591375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).