1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione

C24H18F3N3O2S — CID 3483125

IUPAC1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3cccn3-c3cccc(C(F)(F)F)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C24H18F3N3O2S/c1-2-15-8-10-17(11-9-15)30-22(32)20(21(31)28-23(30)33)14-19-7-4-12-29(19)18-6-3-5-16(13-18)24(25,26)27/h3-14H,2H2,1H3,(H,28,31,33)
InChIKeyKJZQHITVXIRLRK-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.89
Rot. Bonds4

About 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione

1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 3483125) has the molecular formula C24H18F3N3O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
PubChem CID3483125
Molecular FormulaC24H18F3N3O2S
Molecular Weight469.49 g/mol
Exact Mass469.11
IUPAC Name1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3cccn3-c3cccc(C(F)(F)F)c3)C(=O)NC2=S)cc1
InChIInChI=1S/C24H18F3N3O2S/c1-2-15-8-10-17(11-9-15)30-22(32)20(21(31)28-23(30)33)14-19-7-4-12-29(19)18-6-3-5-16(13-18)24(25,26)27/h3-14H,2H2,1H3,(H,28,31,33)
InChIKeyKJZQHITVXIRLRK-UHFFFAOYSA-N
XLogP4.89
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.89
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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Related Compounds

(5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 126104995
(5E)-1-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2301379
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
(5Z)-5-[(1-tert-butylpyrrol-2-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6383984
(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21378125
(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255239
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1286025
(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028336
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025409
3-[5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3607103
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126258526
1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73264448

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione (CID 3483125) is 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3cccn3-c3cccc(C(F)(F)F)c3)C(=O)NC2=S)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is KJZQHITVXIRLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S/c1-2-15-8-10-17(11-9-15)30-22(32)20(21(31)28-23(30)33)14-19-7-4-12-29(19)18-6-3-5-16(13-18)24(25,26)27/h3-14H,2H2,1H3,(H,28,31,33).
What are the key properties of 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione?
1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 469.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3483125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).