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

C17H12N2O3S — CID 91901882

IUPAC5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H12N2O3S/c20-15-14(16(21)19-17(23)18-15)10-11-5-4-8-13(9-11)22-12-6-2-1-3-7-12/h1-10H,(H2,18,19,20,21,23)
InChIKeyWWBVIEPDCLNTBS-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.39
Rot. Bonds3

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

5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91901882) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91901882
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H12N2O3S/c20-15-14(16(21)19-17(23)18-15)10-11-5-4-8-13(9-11)22-12-6-2-1-3-7-12/h1-10H,(H2,18,19,20,21,23)
InChIKeyWWBVIEPDCLNTBS-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867662
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082813
4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7428367
N-(2-chlorophenyl)-2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126267213
2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4236727
3-[[4,6-dioxo-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 91005496
5-[[3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2749374
(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2275017
(5Z)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 11010720
5-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3566303

Frequently Asked Questions

What is the IUPAC name of 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91901882) is 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WWBVIEPDCLNTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-15-14(16(21)19-17(23)18-15)10-11-5-4-8-13(9-11)22-12-6-2-1-3-7-12/h1-10H,(H2,18,19,20,21,23).
What are the key properties of 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 324.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91901882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).