1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H15N3O3S — CID 90935379

IUPAC1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cccnc1
InChIInChI=1S/C22H15N3O3S/c26-20-19(13-15-5-4-12-23-14-15)21(27)25(22(29)24-20)16-8-10-18(11-9-16)28-17-6-2-1-3-7-17/h1-14H,(H,24,26,29)
InChIKeyNGYIYKLZNIDYIN-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90935379) has the molecular formula C22H15N3O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90935379
Molecular FormulaC22H15N3O3S
Molecular Weight401.45 g/mol
Exact Mass401.08
IUPAC Name1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cccnc1
InChIInChI=1S/C22H15N3O3S/c26-20-19(13-15-5-4-12-23-14-15)21(27)25(22(29)24-20)16-8-10-18(11-9-16)28-17-6-2-1-3-7-17/h1-14H,(H,24,26,29)
InChIKeyNGYIYKLZNIDYIN-UHFFFAOYSA-N
XLogP3.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
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-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
5-[(3-methylimidazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91284964
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 91005496
5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91340298
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91290463
5-[(3-hydroxy-4-iodophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91171260
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
1-(4-phenoxyphenyl)-2-sulfanylidene-5-[(4-thiophen-2-ylphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 90704661
5-[[2-(4-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099032
5-(2-bromo-3-phenylprop-2-enylidene)-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90811687

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90935379) is 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1cccnc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NGYIYKLZNIDYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3S/c26-20-19(13-15-5-4-12-23-14-15)21(27)25(22(29)24-20)16-8-10-18(11-9-16)28-17-6-2-1-3-7-17/h1-14H,(H,24,26,29).
What are the key properties of 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 401.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90935379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).