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

C11H9FN4S — CID 80510994

IUPAC3-(2-fluoroanilino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1ccccc1F
InChIInChI=1S/C11H9FN4S/c12-8-3-1-2-4-9(8)15-11-7(10(13)17)5-6-14-16-11/h1-6H,(H2,13,17)(H,15,16)
InChIKeyCOGTZSNYZNICCJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.99
Rot. Bonds3

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

3-(2-fluoroanilino)pyridazine-4-carbothioamide (PubChem CID 80510994) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(2-fluoroanilino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-fluoroanilino)pyridazine-4-carbothioamide
PubChem CID80510994
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name3-(2-fluoroanilino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1ccccc1F
InChIInChI=1S/C11H9FN4S/c12-8-3-1-2-4-9(8)15-11-7(10(13)17)5-6-14-16-11/h1-6H,(H2,13,17)(H,15,16)
InChIKeyCOGTZSNYZNICCJ-UHFFFAOYSA-N
XLogP1.99
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.99
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-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80512072
3-(4-bromo-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510923
3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide
CID 80511551
3-(naphthalen-2-ylamino)pyridazine-4-carbothioamide
CID 80511098
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
2-chloro-4-(2-fluoroanilino)benzenecarbothioamide
CID 55152057
2-(5-chloro-2-fluoroanilino)pyridine-3-carbothioamide
CID 43438549
3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
CID 107612288
4-(2-fluoroanilino)quinoline-3-carbothioamide
CID 43669596
2-(2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 61175770
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
CID 80512123
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroanilino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2-fluoroanilino)pyridazine-4-carbothioamide (CID 80510994) is 3-(2-fluoroanilino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2-fluoroanilino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2-fluoroanilino)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1Nc1ccccc1F.
What is the InChIKey of 3-(2-fluoroanilino)pyridazine-4-carbothioamide?
The InChIKey is COGTZSNYZNICCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c12-8-3-1-2-4-9(8)15-11-7(10(13)17)5-6-14-16-11/h1-6H,(H2,13,17)(H,15,16).
What are the key properties of 3-(2-fluoroanilino)pyridazine-4-carbothioamide?
3-(2-fluoroanilino)pyridazine-4-carbothioamide has a molecular weight of 248.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80510994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).