1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H18N2O3S — CID 3916265

IUPAC1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C22H18N2O3S/c1-3-13-27-18-11-7-16(8-12-18)14-19-20(25)23-22(28)24(21(19)26)17-9-5-15(4-2)6-10-17/h1,5-12,14H,4,13H2,2H3,(H,23,25,28)
InChIKeyCKZPLFRNMVENJR-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.09
Rot. Bonds5

About 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3916265) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3916265
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1
InChIInChI=1S/C22H18N2O3S/c1-3-13-27-18-11-7-16(8-12-18)14-19-20(25)23-22(28)24(21(19)26)17-9-5-15(4-2)6-10-17/h1,5-12,14H,4,13H2,2H3,(H,23,25,28)
InChIKeyCKZPLFRNMVENJR-UHFFFAOYSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(4-ethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6069083
(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383586
2-[4-[(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetonitrile
CID 4656000
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884661
(5Z)-1-(4-hydroxyphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 92972744
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2924633
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383010
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3916265) is 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CKZPLFRNMVENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-3-13-27-18-11-7-16(8-12-18)14-19-20(25)23-22(28)24(21(19)26)17-9-5-15(4-2)6-10-17/h1,5-12,14H,4,13H2,2H3,(H,23,25,28).
What are the key properties of 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 390.46 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3916265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).