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

C25H20N2O3S — CID 5342451

IUPAC5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1
InChIInChI=1S/C25H20N2O3S/c1-16-3-9-19(10-4-16)26-23(29)22(15-18-7-13-21(28)14-8-18)24(30)27(25(26)31)20-11-5-17(2)6-12-20/h3-15,28H,1-2H3
InChIKeyNSNKXVDQRUQTRM-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.76
Rot. Bonds3

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

5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5342451) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5342451
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1
InChIInChI=1S/C25H20N2O3S/c1-16-3-9-19(10-4-16)26-23(29)22(15-18-7-13-21(28)14-8-18)24(30)27(25(26)31)20-11-5-17(2)6-12-20/h3-15,28H,1-2H3
InChIKeyNSNKXVDQRUQTRM-UHFFFAOYSA-N
XLogP4.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
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-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5342451) is 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3ccc(O)cc3)C(=O)N(c3ccc(C)cc3)C2=S)cc1.
What is the InChIKey of 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NSNKXVDQRUQTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-16-3-9-19(10-4-16)26-23(29)22(15-18-7-13-21(28)14-8-18)24(30)27(25(26)31)20-11-5-17(2)6-12-20/h3-15,28H,1-2H3.
What are the key properties of 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 428.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5342451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).