3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide

C11H8ClFN4S — CID 80512072

IUPAC3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H8ClFN4S/c12-6-1-2-8(13)9(5-6)16-11-7(10(14)18)3-4-15-17-11/h1-5H,(H2,14,18)(H,16,17)
InChIKeyGJHAIBQCNVXQMX-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.65
Rot. Bonds3

About 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide

3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide (PubChem CID 80512072) has the molecular formula C11H8ClFN4S and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
PubChem CID80512072
Molecular FormulaC11H8ClFN4S
Molecular Weight282.73 g/mol
Exact Mass282.01
IUPAC Name3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1cc(Cl)ccc1F
InChIInChI=1S/C11H8ClFN4S/c12-6-1-2-8(13)9(5-6)16-11-7(10(14)18)3-4-15-17-11/h1-5H,(H2,14,18)(H,16,17)
InChIKeyGJHAIBQCNVXQMX-UHFFFAOYSA-N
XLogP2.65
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide
CID 80511551
3-(2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510994
2-(5-chloro-2-fluoroanilino)pyridine-3-carbothioamide
CID 43438549
3-(4-bromo-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510923
3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
CID 107612288
2-(5-chloro-2-fluoroanilino)pyridine-3-carboxamide
CID 165177944
3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
CID 80512063
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide
CID 80511406
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
CID 80512123

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide (CID 80512072) is 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1Nc1cc(Cl)ccc1F.
What is the InChIKey of 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide?
The InChIKey is GJHAIBQCNVXQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4S/c12-6-1-2-8(13)9(5-6)16-11-7(10(14)18)3-4-15-17-11/h1-5H,(H2,14,18)(H,16,17).
What are the key properties of 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide?
3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide has a molecular weight of 282.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).