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

C15H13FN2O2S — CID 71510611

IUPAC(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/C=C/c2ccc(F)cc2)C(=O)NC1=S
InChIInChI=1S/C15H13FN2O2S/c1-2-18-14(20)12(13(19)17-15(18)21)5-3-4-10-6-8-11(16)9-7-10/h3-9H,2H2,1H3,(H,17,19,21)/b4-3+,12-5+
InChIKeyMYHPWXISUKWRDV-ZDHPXMGNSA-N
MW304.35 g/mol
LogP2.03
Rot. Bonds3

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

(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71510611) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71510611
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/C=C/c2ccc(F)cc2)C(=O)NC1=S
InChIInChI=1S/C15H13FN2O2S/c1-2-18-14(20)12(13(19)17-15(18)21)5-3-4-10-6-8-11(16)9-7-10/h3-9H,2H2,1H3,(H,17,19,21)/b4-3+,12-5+
InChIKeyMYHPWXISUKWRDV-ZDHPXMGNSA-N
XLogP2.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
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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Related Compounds

1-ethyl-5-[3-(4-methylphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 78092131
(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98468081
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
(5E)-1-ethyl-5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione;5-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 144530673
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
1-ethyl-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6614738
(5Z)-1-(2-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1387099
(3E)-1-ethyl-3-[(E)-3-(3-fluorophenyl)prop-2-enylidene]-6-sulfanylidenepiperidine-2,4-dione
CID 158685536
(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395367
(5Z)-1-ethyl-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180149
5-cinnamylidene-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 878109
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485

Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71510611) is (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/C=C/c2ccc(F)cc2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MYHPWXISUKWRDV-ZDHPXMGNSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-2-18-14(20)12(13(19)17-15(18)21)5-3-4-10-6-8-11(16)9-7-10/h3-9H,2H2,1H3,(H,17,19,21)/b4-3+,12-5+.
What are the key properties of (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 304.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71510611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).