2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide

C12H9BrFN3S — CID 65437746

IUPAC2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C12H9BrFN3S/c13-9-2-1-8(6-10(9)14)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)(H,16,17)
InChIKeyKNLAVKWWZXSMBI-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.36
Rot. Bonds3

About 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide

2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide (PubChem CID 65437746) has the molecular formula C12H9BrFN3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide
PubChem CID65437746
Molecular FormulaC12H9BrFN3S
Molecular Weight326.19 g/mol
Exact Mass324.97
IUPAC Name2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C12H9BrFN3S/c13-9-2-1-8(6-10(9)14)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)(H,16,17)
InChIKeyKNLAVKWWZXSMBI-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'}

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Related Compounds

2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide
CID 114262123
2-(3-bromoanilino)pyridine-4-carbothioamide
CID 24708483
2-[4-(dimethylamino)anilino]pyridine-4-carbothioamide
CID 43617135
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 64855140
2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide
CID 62327209
6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide
CID 62813563
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 107592479
2-[(3-chloro-4-fluorophenyl)methylamino]pyridine-4-carbothioamide
CID 62538283
3-amino-2-(4-bromo-3-fluoroanilino)pyridine-4-carbonitrile
CID 82813369

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide?
The IUPAC name of 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide (CID 65437746) is 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide?
The canonical SMILES for 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide is NC(=S)c1ccnc(Nc2ccc(Br)c(F)c2)c1.
What is the InChIKey of 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide?
The InChIKey is KNLAVKWWZXSMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3S/c13-9-2-1-8(6-10(9)14)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)(H,16,17).
What are the key properties of 2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide?
2-(4-bromo-3-fluoroanilino)pyridine-4-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-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide is sourced from PubChem (CID 65437746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).