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

C18H18ClN3O2S — CID 50865137

IUPAC5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)NC(=S)NC3=O)cc21
InChIInChI=1S/C18H18ClN3O2S/c1-9-8-18(2,3)22(4)14-7-13(19)10(5-11(9)14)6-12-15(23)20-17(25)21-16(12)24/h5-8H,1-4H3,(H2,20,21,23,24,25)
InChIKeyKRAPCFPRESFSGK-UHFFFAOYSA-N
MW375.88 g/mol
LogP2.89
Rot. Bonds1

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

5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50865137) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50865137
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)NC(=S)NC3=O)cc21
InChIInChI=1S/C18H18ClN3O2S/c1-9-8-18(2,3)22(4)14-7-13(19)10(5-11(9)14)6-12-15(23)20-17(25)21-16(12)24/h5-8H,1-4H3,(H2,20,21,23,24,25)
InChIKeyKRAPCFPRESFSGK-UHFFFAOYSA-N
XLogP2.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.89
H-Bond Donors ≤ 52
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-diazinane-2,4,6-trione
CID 50868900
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50866870
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 99887714
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 99887777
(5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887449
(4Z)-4-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50865189
5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50868909
(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-(3-chlorophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865960
5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99130446
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 50865106

Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50865137) is 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1=CC(C)(C)N(C)c2cc(Cl)c(C=C3C(=O)NC(=S)NC3=O)cc21.
What is the InChIKey of 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KRAPCFPRESFSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-9-8-18(2,3)22(4)14-7-13(19)10(5-11(9)14)6-12-15(23)20-17(25)21-16(12)24/h5-8H,1-4H3,(H2,20,21,23,24,25).
What are the key properties of 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 375.88 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50865137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).