2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide

C12H9BrFN3S — CID 107635647

IUPAC2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Nc1cc(F)ccc1Br
InChIInChI=1S/C12H9BrFN3S/c13-9-4-3-7(14)6-10(9)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)(H,16,17)
InChIKeyRPKOABAJIZFWFV-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.36
Rot. Bonds3

About 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide

2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide (PubChem CID 107635647) has the molecular formula C12H9BrFN3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide
PubChem CID107635647
Molecular FormulaC12H9BrFN3S
Molecular Weight326.19 g/mol
Exact Mass324.97
IUPAC Name2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Nc1cc(F)ccc1Br
InChIInChI=1S/C12H9BrFN3S/c13-9-4-3-7(14)6-10(9)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)(H,16,17)
InChIKeyRPKOABAJIZFWFV-UHFFFAOYSA-N
XLogP3.36
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-5-fluoroanilino)pyridine-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-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide
CID 103414374
2-(5-chloro-2-fluoroanilino)pyridine-3-carbothioamide
CID 43438549
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657
3-N-(2-bromo-5-fluorophenyl)pyridine-2,3-diamine
CID 107634583
2-(4-bromo-3-methoxyanilino)pyridine-3-carbothioamide
CID 82867163
2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
CID 107635581
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
N-(2-bromo-5-fluorophenyl)-2-(ethylamino)pyridine-3-carboxamide
CID 107631593
N-(2-bromo-5-fluorophenyl)-2-methylpyridine-3-carboxamide
CID 103753400
2-(2-bromo-4-fluoroanilino)-5-fluorobenzenecarbothioamide
CID 63672844
3-bromo-N-(2-chloro-4-fluorophenyl)pyridin-2-amine
CID 61373924
5-bromo-4-N-(2-bromo-5-fluorophenyl)pyrimidine-2,4-diamine
CID 107639334

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide?
The IUPAC name of 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide (CID 107635647) is 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide is NC(=S)c1cccnc1Nc1cc(F)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide?
The InChIKey is RPKOABAJIZFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3S/c13-9-4-3-7(14)6-10(9)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)(H,16,17).
What are the key properties of 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide?
2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide has a molecular weight of 326.19 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 107635647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).