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

C19H16N2O4S — CID 2267465

IUPAC5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C19H16N2O4S/c22-17-15(18(23)21-19(26)20-17)12-13-6-4-5-9-16(13)25-11-10-24-14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H2,20,21,22,23,26)
InChIKeyZJUYJKMQXGLWCC-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.06
Rot. Bonds6

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

5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2267465) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2267465
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C19H16N2O4S/c22-17-15(18(23)21-19(26)20-17)12-13-6-4-5-9-16(13)25-11-10-24-14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H2,20,21,22,23,26)
InChIKeyZJUYJKMQXGLWCC-UHFFFAOYSA-N
XLogP2.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

(5Z)-5-[[2-[2-[2-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 99902487
4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6959250
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
5-[(2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2207786
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 696463
5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3566303
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2907307
(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025
[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1339887
5-[(5-chloro-2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91962769
2-[2-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 3617867
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2267465) is 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCCOc1ccccc1.
What is the InChIKey of 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZJUYJKMQXGLWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-17-15(18(23)21-19(26)20-17)12-13-6-4-5-9-16(13)25-11-10-24-14-7-2-1-3-8-14/h1-9,12H,10-11H2,(H2,20,21,22,23,26).
What are the key properties of 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 368.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2267465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).