2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide

C13H10BrClFN3S — CID 107612296

IUPAC2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Nc2c(Cl)cc(F)cc2Br)n1
InChIInChI=1S/C13H10BrClFN3S/c1-6-2-7(13(17)20)3-11(18-6)19-12-9(14)4-8(16)5-10(12)15/h2-5H,1H3,(H2,17,20)(H,18,19)
InChIKeyNRFRJSCZGDXQAT-UHFFFAOYSA-N
MW374.67 g/mol
LogP4.32
Rot. Bonds3

About 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide

2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide (PubChem CID 107612296) has the molecular formula C13H10BrClFN3S and a molecular weight of 374.67 g/mol. Its IUPAC name is 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
PubChem CID107612296
Molecular FormulaC13H10BrClFN3S
Molecular Weight374.67 g/mol
Exact Mass372.95
IUPAC Name2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(Nc2c(Cl)cc(F)cc2Br)n1
InChIInChI=1S/C13H10BrClFN3S/c1-6-2-7(13(17)20)3-11(18-6)19-12-9(14)4-8(16)5-10(12)15/h2-5H,1H3,(H2,17,20)(H,18,19)
InChIKeyNRFRJSCZGDXQAT-UHFFFAOYSA-N
XLogP4.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
2-(2-bromo-6-chloro-4-fluoroanilino)-6-chloropyridine-4-carboxylic acid
CID 107613264
3-(2-bromo-6-chloro-4-fluoroanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 107612259
2-(3-chloro-4-methylanilino)-6-methylpyridine-4-carbothioamide
CID 114767034
2-(2-bromo-6-chloro-4-fluoroanilino)-6-ethylpyridine-4-carboxylic acid
CID 107613288
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
4-N-(2-bromo-6-chloro-4-fluorophenyl)-2-tert-butylpyrimidine-4,6-diamine
CID 107617678
6-bromo-N-(2-bromo-6-chloro-4-fluorophenyl)-2-ethylpyrimidin-4-amine
CID 107614917
2-(2,6-diethylanilino)-6-methylpyridine-4-carbothioamide
CID 114767051
3-(2-bromo-6-chloro-4-fluoroanilino)pyridazine-4-carbothioamide
CID 107612288
5-(2-bromo-6-chloro-4-fluoroanilino)pyridine-2-carbothioamide
CID 107612263
N-(2-bromo-6-chloro-4-fluorophenyl)-6-chloro-2-propylpyrimidin-4-amine
CID 107614936

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide (CID 107612296) is 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(Nc2c(Cl)cc(F)cc2Br)n1.
What is the InChIKey of 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide?
The InChIKey is NRFRJSCZGDXQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN3S/c1-6-2-7(13(17)20)3-11(18-6)19-12-9(14)4-8(16)5-10(12)15/h2-5H,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide?
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide has a molecular weight of 374.67 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 107612296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).