3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide

C13H11BrClFN4S — CID 107612259

IUPAC3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Nc2c(Cl)cc(F)cc2Br)c(C(N)=S)c1C
InChIInChI=1S/C13H11BrClFN4S/c1-5-6(2)19-20-13(10(5)12(17)21)18-11-8(14)3-7(16)4-9(11)15/h3-4H,1-2H3,(H2,17,21)(H,18,20)
InChIKeyPTVDQIIWZGXKGL-UHFFFAOYSA-N
MW389.68 g/mol
LogP4.03
Rot. Bonds3

About 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide

3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 107612259) has the molecular formula C13H11BrClFN4S and a molecular weight of 389.68 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID107612259
Molecular FormulaC13H11BrClFN4S
Molecular Weight389.68 g/mol
Exact Mass387.96
IUPAC Name3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Nc2c(Cl)cc(F)cc2Br)c(C(N)=S)c1C
InChIInChI=1S/C13H11BrClFN4S/c1-5-6(2)19-20-13(10(5)12(17)21)18-11-8(14)3-7(16)4-9(11)15/h3-4H,1-2H3,(H2,17,21)(H,18,20)
InChIKeyPTVDQIIWZGXKGL-UHFFFAOYSA-N
XLogP4.03
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.68
LogP ≤ 54.03
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-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
CID 107612288
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
CID 107612296
N-(2-bromo-6-chloro-4-fluorophenyl)-6-chloro-2,5-dimethylpyrimidin-4-amine
CID 107614914
2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 83074706
5-(2-bromo-6-chloro-4-fluoroanilino)pyridine-2-carbothioamide
CID 107612263
3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 82858843
4-N-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 107617760
3-[(2,4-difluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 62229802
N-(2-bromo-6-chloro-4-fluorophenyl)-4,6-dichloro-1,3,5-triazin-2-amine
CID 107614970
N-(2-bromo-6-chloro-4-fluorophenyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine
CID 107614909
N-(2-bromo-6-chloro-4-fluorophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 103874009

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide (CID 107612259) is 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(Nc2c(Cl)cc(F)cc2Br)c(C(N)=S)c1C.
What is the InChIKey of 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is PTVDQIIWZGXKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN4S/c1-5-6(2)19-20-13(10(5)12(17)21)18-11-8(14)3-7(16)4-9(11)15/h3-4H,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide?
3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 389.68 g/mol, XLogP of 4.03, 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)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 107612259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).