1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine

C18H15F3N4O3S — CID 162618429

IUPAC1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine
SMILESO=S1(=O)CCC(=Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)28-14-3-1-2-12(10-14)15-11-22-17-5-4-16(24-25(15)17)23-13-6-8-29(26,27)9-7-13/h1-5,10-11H,6-9H2
InChIKeyFNECOKYQTSROCS-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.58
Rot. Bonds3

About 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine

1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine (PubChem CID 162618429) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine.

Molecular Properties

Compound Name1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine
PubChem CID162618429
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine
SMILESO=S1(=O)CCC(=Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C18H15F3N4O3S/c19-18(20,21)28-14-3-1-2-12(10-14)15-11-22-17-5-4-16(24-25(15)17)23-13-6-8-29(26,27)9-7-13/h1-5,10-11H,6-9H2
InChIKeyFNECOKYQTSROCS-UHFFFAOYSA-N
XLogP3.58
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thiomorpholine
CID 123401440
N-[4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]methanesulfonamide
CID 71235315
6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 66598032
6-[3-(methoxymethyl)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 162753468
3-[3-(trifluoromethoxy)phenyl]-5H-imidazo[1,2-b]pyridazin-6-one
CID 90142509
cyclopropyl-(4-ethylpiperidin-1-yl)methanone;6-methyl-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 143671913
N-[(1-ethylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 25025645
N-(2-methylpropyl)-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285852
N-(2-morpholin-4-ylethyl)-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285476
3-iodo-6-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazine
CID 164888690
(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222650
N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285500

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine?
The IUPAC name of 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine (CID 162618429) is 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine.
What is the SMILES notation for 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine?
The canonical SMILES for 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine is O=S1(=O)CCC(=Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine?
The InChIKey is FNECOKYQTSROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c19-18(20,21)28-14-3-1-2-12(10-14)15-11-22-17-5-4-16(24-25(15)17)23-13-6-8-29(26,27)9-7-13/h1-5,10-11H,6-9H2.
What are the key properties of 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine?
1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine has a molecular weight of 424.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thian-4-imine is sourced from PubChem (CID 162618429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).