3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide

C11H7BrClFN4S — CID 107612288

IUPAC3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H7BrClFN4S/c12-7-3-5(14)4-8(13)9(7)17-11-6(10(15)19)1-2-16-18-11/h1-4H,(H2,15,19)(H,17,18)
InChIKeyJJVKDUFUEWXHEC-UHFFFAOYSA-N
MW361.63 g/mol
LogP3.41
Rot. Bonds3

About 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide

3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide (PubChem CID 107612288) has the molecular formula C11H7BrClFN4S and a molecular weight of 361.63 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
PubChem CID107612288
Molecular FormulaC11H7BrClFN4S
Molecular Weight361.63 g/mol
Exact Mass359.92
IUPAC Name3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C11H7BrClFN4S/c12-7-3-5(14)4-8(13)9(7)17-11-6(10(15)19)1-2-16-18-11/h1-4H,(H2,15,19)(H,17,18)
InChIKeyJJVKDUFUEWXHEC-UHFFFAOYSA-N
XLogP3.41
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.63
LogP ≤ 53.41
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

2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-3-carbothioamide
CID 107612281
3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80512072
3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 107612259
3-(4-bromo-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510923
5-(2-bromo-6-chloro-4-fluoroanilino)pyridine-2-carbothioamide
CID 107612263
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
CID 107612296
3-(2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510994
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide
CID 80511551
2-bromo-4-(2-chloro-4,6-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 107535334
N-(2-bromo-6-chloro-4-fluorophenyl)-2-hydrazinylpyridin-4-amine
CID 107617932

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide (CID 107612288) is 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide?
The InChIKey is JJVKDUFUEWXHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClFN4S/c12-7-3-5(14)4-8(13)9(7)17-11-6(10(15)19)1-2-16-18-11/h1-4H,(H2,15,19)(H,17,18).
What are the key properties of 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide?
3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide has a molecular weight of 361.63 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide is sourced from PubChem (CID 107612288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).