2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide

C23H18F2N4O2S — CID 143163642

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=CC=NN3C=CCC=C23)c(F)c1
InChIInChI=1S/C23H18F2N4O2S/c24-16-6-4-15(5-7-16)13-22(30)28-23(32)27-17-8-9-20(18(25)14-17)31-21-10-11-26-29-12-2-1-3-19(21)29/h2-12,14H,1,13H2,(H2,27,28,30,32)
InChIKeyXYIRQNJQLQTHRA-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.39
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide

2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide (PubChem CID 143163642) has the molecular formula C23H18F2N4O2S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide
PubChem CID143163642
Molecular FormulaC23H18F2N4O2S
Molecular Weight452.49 g/mol
Exact Mass452.11
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=CC=NN3C=CCC=C23)c(F)c1
InChIInChI=1S/C23H18F2N4O2S/c24-16-6-4-15(5-7-16)13-22(30)28-23(32)27-17-8-9-20(18(25)14-17)31-21-10-11-26-29-12-2-1-3-19(21)29/h2-12,14H,1,13H2,(H2,27,28,30,32)
InChIKeyXYIRQNJQLQTHRA-UHFFFAOYSA-N
XLogP4.39
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[5-[(4-aminopiperidin-1-yl)methyl]-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 24752846
1-(4-(7,7a-Dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)thiourea
CID 21081524
3-(4-fluorophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 21981278
N-[[4-(7aH-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58710205
N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]cyclohexanecarboxamide
CID 70891915
4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide
CID 87203918
N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 90928468
N-[N'-[4-(4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yloxy)-3-fluorophenyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
CID 135960661
ethyl 3-cyano-4-[2-fluoro-4-[(2-phenylacetyl)carbamoylamino]phenoxy]-5-methyl-6H-pyrido[1,2-b]pyridazine-7-carboxylate
CID 143163699
[(E)-1-[(6E)-6-ethylidene-5-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1,2,4-triazin-1-yl]prop-1-en-2-yl] N-ethylcarbamate
CID 143163732
N-[[4-[(3E)-1,1-diaminopenta-1,3-dien-3-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 159273229
N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 163502710

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide (CID 143163642) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=CC=NN3C=CCC=C23)c(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide?
The InChIKey is XYIRQNJQLQTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O2S/c24-16-6-4-15(5-7-16)13-22(30)28-23(32)27-17-8-9-20(18(25)14-17)31-21-10-11-26-29-12-2-1-3-19(21)29/h2-12,14H,1,13H2,(H2,27,28,30,32).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide has a molecular weight of 452.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-(6H-pyrido[1,2-b]pyridazin-4-yloxy)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 143163642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).