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

C17H12N2O3S — CID 25068161

IUPAC5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C17H12N2O3S/c20-13-3-1-2-12(9-13)11-6-4-10(5-7-11)8-14-15(21)18-17(23)19-16(14)22/h1-9,20H,(H2,18,19,21,22,23)
InChIKeyYSYYZXCTSQKNLE-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.97
Rot. Bonds2

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

5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 25068161) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID25068161
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C17H12N2O3S/c20-13-3-1-2-12(9-13)11-6-4-10(5-7-11)8-14-15(21)18-17(23)19-16(14)22/h1-9,20H,(H2,18,19,21,22,23)
InChIKeyYSYYZXCTSQKNLE-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 25068161) is 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YSYYZXCTSQKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-13-3-1-2-12(9-13)11-6-4-10(5-7-11)8-14-15(21)18-17(23)19-16(14)22/h1-9,20H,(H2,18,19,21,22,23).
What are the key properties of 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 324.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 25068161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).