3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide

C13H13FN4S — CID 80511154

IUPAC3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide
SMILESCCN(c1cccc(F)c1)c1nnccc1C(N)=S
InChIInChI=1S/C13H13FN4S/c1-2-18(10-5-3-4-9(14)8-10)13-11(12(15)19)6-7-16-17-13/h3-8H,2H2,1H3,(H2,15,19)
InChIKeyDZSAOUHUAIYXGF-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.41
Rot. Bonds4

About 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide

3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide (PubChem CID 80511154) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide
PubChem CID80511154
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide
SMILESCCN(c1cccc(F)c1)c1nnccc1C(N)=S
InChIInChI=1S/C13H13FN4S/c1-2-18(10-5-3-4-9(14)8-10)13-11(12(15)19)6-7-16-17-13/h3-8H,2H2,1H3,(H2,15,19)
InChIKeyDZSAOUHUAIYXGF-UHFFFAOYSA-N
XLogP2.41
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(N-ethyl-3-fluoroanilino)benzenecarbothioamide
CID 62947464
2-(N-ethyl-3-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547162
3-(N,3-dimethylanilino)pyridazine-4-carbothioamide
CID 80511212
[2-(N-ethyl-3-fluoroanilino)-3-fluoro-4-pyridinyl]methanol
CID 105383018
6-chloro-2-N-ethyl-2-N-(3-fluorophenyl)pyridine-2,3-diamine
CID 115474017
3-N-ethyl-3-N-(3-fluorophenyl)quinoxaline-2,3-diamine
CID 102985857
2-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 76923932
3-bromo-2-N-ethyl-2-N-(3-fluorophenyl)pyridine-2,5-diamine
CID 79534994
3,5,6-trichloro-N-ethyl-N-(3-fluorophenyl)pyridin-2-amine
CID 102750868
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512200
3-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
3-[cyclopentyl(ethyl)amino]pyridazine-4-carbothioamide
CID 80511920

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide (CID 80511154) is 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide is CCN(c1cccc(F)c1)c1nnccc1C(N)=S.
What is the InChIKey of 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide?
The InChIKey is DZSAOUHUAIYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-2-18(10-5-3-4-9(14)8-10)13-11(12(15)19)6-7-16-17-13/h3-8H,2H2,1H3,(H2,15,19).
What are the key properties of 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide?
3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide has a molecular weight of 276.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-3-fluoroanilino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).