5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H12N2O4S — CID 5380242

IUPAC5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O
InChIInChI=1S/C13H12N2O4S/c1-2-19-10-6-7(3-4-9(10)16)5-8-11(17)14-13(20)15-12(8)18/h3-6,16H,2H2,1H3,(H2,14,15,17,18,20)
InChIKeySIURLZNHRKGTPK-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.71
Rot. Bonds3

About 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5380242) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5380242
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O
InChIInChI=1S/C13H12N2O4S/c1-2-19-10-6-7(3-4-9(10)16)5-8-11(17)14-13(20)15-12(8)18/h3-6,16H,2H2,1H3,(H2,14,15,17,18,20)
InChIKeySIURLZNHRKGTPK-UHFFFAOYSA-N
XLogP0.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(3,4-dihydroxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 5331378
5-Vanillylidene-2-thiobarbituric acid
CID 5285855
5-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
Mls000736959
CID 5285333
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
4,6(1H,5H)-Pyrimidinedione, dihydro-5-((4-methoxyphenyl)methylene)-2-thioxo-
CID 677067
5-Piperonylidene-2-thiobarbituric acid
CID 682139
5-{4-[(2-chlorobenzyl)oxy]-3-methoxybenzylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1103548
5-(3,4-Dimethoxy-benzylidene)-pyrimidine-2,4,6-trione
CID 313644
5-(4-ethoxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 727445
2-Thioxo-5-(3,4,5-trimethoxybenzylidene)hexahydropyrimidine-4,6-dione
CID 727446
5-(3-hydroxy-4-methoxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3895644

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5380242) is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SIURLZNHRKGTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-2-19-10-6-7(3-4-9(10)16)5-8-11(17)14-13(20)15-12(8)18/h3-6,16H,2H2,1H3,(H2,14,15,17,18,20).
What are the key properties of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 292.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5380242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).