5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H26FN3O2S — CID 50869337

IUPAC5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1c2cc(F)c(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H26FN3O2S/c1-7-8-26-18-11-17(23)14(9-15(18)13(2)12-22(26,3)4)10-16-19(27)24(5)21(29)25(6)20(16)28/h9-12H,7-8H2,1-6H3
InChIKeyJATUEBQJZAHFSI-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.84
Rot. Bonds3

About 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50869337) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50869337
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1c2cc(F)c(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H26FN3O2S/c1-7-8-26-18-11-17(23)14(9-15(18)13(2)12-22(26,3)4)10-16-19(27)24(5)21(29)25(6)20(16)28/h9-12H,7-8H2,1-6H3
InChIKeyJATUEBQJZAHFSI-UHFFFAOYSA-N
XLogP3.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50868909
(5Z)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50869454
(5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869374
2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile
CID 50869539
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50867670
(5E)-3-but-3-en-2-yl-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50869667
2-[(4E)-4-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 50869585
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868900
5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869711
N-(2-fluorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869663
(5Z)-1-(2-fluorophenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869969

Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50869337) is 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1c2cc(F)c(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JATUEBQJZAHFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-7-8-26-18-11-17(23)14(9-15(18)13(2)12-22(26,3)4)10-16-19(27)24(5)21(29)25(6)20(16)28/h9-12H,7-8H2,1-6H3.
What are the key properties of 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 415.53 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50869337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).