5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H24ClN3O2S — CID 50859320

About 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50859320) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50859320
• Molecular Formula: C20H24ClN3O2S
• Molecular Weight: 405.95 g/mol
• Exact Mass: 405.13
• IUPAC Name: 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CC1CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc21
• InChI: InChI=1S/C20H24ClN3O2S/c1-11-10-20(2,3)24(6)16-9-15(21)12(7-13(11)16)8-14-17(25)22(4)19(27)23(5)18(14)26/h7-9,11H,10H2,1-6H3
• InChIKey: YWHRKRZQWRJNSU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.95
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50859320) is 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc21.

What is the InChIKey of 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is YWHRKRZQWRJNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-11-10-20(2,3)24(6)16-9-15(21)12(7-13(11)16)8-14-17(25)22(4)19(27)23(5)18(14)26/h7-9,11H,10H2,1-6H3.

What are the key properties of 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 405.95 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50859320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).