5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H20FN3O2S — CID 1399495

IUPAC5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)NC2=S)cc1
InChIInChI=1S/C24H20FN3O2S/c1-14-4-8-20(9-5-14)28-23(30)21(22(29)26-24(28)31)13-17-12-15(2)27(16(17)3)19-10-6-18(25)7-11-19/h4-13H,1-3H3,(H,26,29,31)
InChIKeyPXKFXSILOJRNSH-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.37
Rot. Bonds3

About 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1399495) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1399495
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)NC2=S)cc1
InChIInChI=1S/C24H20FN3O2S/c1-14-4-8-20(9-5-14)28-23(30)21(22(29)26-24(28)31)13-17-12-15(2)27(16(17)3)19-10-6-18(25)7-11-19/h4-13H,1-3H3,(H,26,29,31)
InChIKeyPXKFXSILOJRNSH-UHFFFAOYSA-N
XLogP4.37
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.37
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': 'pyrrole_A(118)', '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

(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1321231
1-(3,4-dimethylphenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1385913
4-[3-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 5038652
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3786922
5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3783121
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
(5E)-1-(2-chlorophenyl)-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1402324
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1207518
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110
(5Z)-1-(4-bromophenyl)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533615
(5E)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242435
1-cyclopropyl-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1402978

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1399495) is 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)NC2=S)cc1.
What is the InChIKey of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PXKFXSILOJRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-14-4-8-20(9-5-14)28-23(30)21(22(29)26-24(28)31)13-17-12-15(2)27(16(17)3)19-10-6-18(25)7-11-19/h4-13H,1-3H3,(H,26,29,31).
What are the key properties of 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 433.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1399495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).