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

C14H13BrFN3S — CID 63518202

IUPAC2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Nc2cc(Br)ccc2F)n1
InChIInChI=1S/C14H13BrFN3S/c1-7-5-8(2)18-14(12(7)13(17)20)19-11-6-9(15)3-4-10(11)16/h3-6H,1-2H3,(H2,17,20)(H,18,19)
InChIKeyQYZOKQCZLVNLCY-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.98
Rot. Bonds3

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

2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 63518202) has the molecular formula C14H13BrFN3S and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID63518202
Molecular FormulaC14H13BrFN3S
Molecular Weight354.25 g/mol
Exact Mass353.00
IUPAC Name2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(Nc2cc(Br)ccc2F)n1
InChIInChI=1S/C14H13BrFN3S/c1-7-5-8(2)18-14(12(7)13(17)20)19-11-6-9(15)3-4-10(11)16/h3-6H,1-2H3,(H2,17,20)(H,18,19)
InChIKeyQYZOKQCZLVNLCY-UHFFFAOYSA-N
XLogP3.98
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 61175770
2-(5-bromo-2-methoxyanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63518731
2-(3-bromo-4-methylanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 63519800
2-(2-chloro-4,6-difluoroanilino)-4,6-dimethylpyridine-3-carbothioamide
CID 83074706
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
2-(5-bromo-2,4-difluoroanilino)-4-methylpyridine-3-carbothioamide
CID 102853931
4,6-dimethyl-2-(pyridin-3-ylamino)pyridine-3-carbothioamide
CID 61175375
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
CID 81060226
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
2,6-dimethyl-4-(2,3,4-trifluoroanilino)pyridine-3-carbothioamide
CID 81060643

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide (CID 63518202) is 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(Nc2cc(Br)ccc2F)n1.
What is the InChIKey of 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is QYZOKQCZLVNLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3S/c1-7-5-8(2)18-14(12(7)13(17)20)19-11-6-9(15)3-4-10(11)16/h3-6H,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide?
2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 354.25 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluoroanilino)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 63518202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).