(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione

C19H23N3O2S — CID 99885219

IUPAC(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(C)C3=O)cc21
InChIInChI=1S/C19H23N3O2S/c1-11-10-19(2,3)22(5)15-7-6-12(8-13(11)15)9-14-16(23)20-18(25)21(4)17(14)24/h6-9,11H,10H2,1-5H3,(H,20,23,25)/b14-9+/t11-/m0/s1
InChIKeyHAXGGOPHYLOGBF-LUHPIMIVSA-N
MW357.48 g/mol
LogP2.67
Rot. Bonds1

About (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione

(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 99885219) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
PubChem CID99885219
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
SMILESC[C@H]1CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(C)C3=O)cc21
InChIInChI=1S/C19H23N3O2S/c1-11-10-19(2,3)22(5)15-7-6-12(8-13(11)15)9-14-16(23)20-18(25)21(4)17(14)24/h6-9,11H,10H2,1-5H3,(H,20,23,25)/b14-9+/t11-/m0/s1
InChIKeyHAXGGOPHYLOGBF-LUHPIMIVSA-N
XLogP2.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.67
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'}

Analyze (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50860050
2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99130410
1,3-dimethyl-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99130413
(5E)-1-(4-methylphenyl)-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885378
(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
(5Z)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 50858184
(5E)-1-(2-fluorophenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885399
(5E)-1-(2-ethylphenyl)-2-sulfanylidene-5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione
CID 99885402
5-[[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99130418
(5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99886429
(5Z)-1-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 132663985
(5E)-1-(2,4-dimethoxyphenyl)-5-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132676391

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione (CID 99885219) is (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione is C[C@H]1CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=S)N(C)C3=O)cc21.
What is the InChIKey of (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is HAXGGOPHYLOGBF-LUHPIMIVSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-11-10-19(2,3)22(5)15-7-6-12(8-13(11)15)9-14-16(23)20-18(25)21(4)17(14)24/h6-9,11H,10H2,1-5H3,(H,20,23,25)/b14-9+/t11-/m0/s1.
What are the key properties of (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione?
(5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 357.48 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-2-sulfanylidene-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99885219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).