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

C25H25N3O2S — CID 99887337

IUPAC(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(C)c4)C3=O)cc21
InChIInChI=1S/C25H25N3O2S/c1-15-7-6-8-18(11-15)28-23(30)20(22(29)26-24(28)31)13-17-9-10-21-19(12-17)16(2)14-25(3,4)27(21)5/h6-14H,1-5H3,(H,26,29,31)/b20-13+
InChIKeyWSBCIPJTQWONRM-DEDYPNTBSA-N
MW431.56 g/mol
LogP4.46
Rot. Bonds2

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

(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 99887337) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID99887337
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(C)c4)C3=O)cc21
InChIInChI=1S/C25H25N3O2S/c1-15-7-6-8-18(11-15)28-23(30)20(22(29)26-24(28)31)13-17-9-10-21-19(12-17)16(2)14-25(3,4)27(21)5/h6-14H,1-5H3,(H,26,29,31)/b20-13+
InChIKeyWSBCIPJTQWONRM-DEDYPNTBSA-N
XLogP4.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.46
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': '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

(5E)-1-phenyl-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887413
(5Z)-1-phenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864376
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866049
(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887377
(5Z)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50858200
1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864430
(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-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864396
(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888193
(5E)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887466
(5Z)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50864529
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864357

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione (CID 99887337) is (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is CC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(C)c4)C3=O)cc21.
What is the InChIKey of (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is WSBCIPJTQWONRM-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-15-7-6-8-18(11-15)28-23(30)20(22(29)26-24(28)31)13-17-9-10-21-19(12-17)16(2)14-25(3,4)27(21)5/h6-14H,1-5H3,(H,26,29,31)/b20-13+.
What are the key properties of (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione?
(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 431.56 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99887337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).