6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

C13H11BrN2OS — CID 66462280

IUPAC6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(Br)nc2)c1
InChIInChI=1S/C13H11BrN2OS/c1-18-11-4-2-3-10(7-11)16-13(17)9-5-6-12(14)15-8-9/h2-8H,1H3,(H,16,17)
InChIKeyXSQNZCDSXXYREE-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.82
Rot. Bonds3

About 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (PubChem CID 66462280) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
PubChem CID66462280
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(Br)nc2)c1
InChIInChI=1S/C13H11BrN2OS/c1-18-11-4-2-3-10(7-11)16-13(17)9-5-6-12(14)15-8-9/h2-8H,1H3,(H,16,17)
InChIKeyXSQNZCDSXXYREE-UHFFFAOYSA-N
XLogP3.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
5-bromo-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 55153069
6-bromo-N-(3-ethoxyphenyl)pyridine-3-carboxamide
CID 66463087
4-(methylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 62185090
6-bromo-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 103874045
6-bromo-N-(3,4-difluorophenyl)pyridine-3-carboxamide
CID 66462669
6-bromo-N-(3-bromo-4-fluorophenyl)pyridine-3-carboxamide
CID 115669904
5-chloro-6-hydrazinyl-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 62235361
6-bromo-N-[3-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 66463307
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
3-bromo-5-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 107951382
6-bromo-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 66463651

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (CID 66462280) is 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is CSc1cccc(NC(=O)c2ccc(Br)nc2)c1.
What is the InChIKey of 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The InChIKey is XSQNZCDSXXYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-18-11-4-2-3-10(7-11)16-13(17)9-5-6-12(14)15-8-9/h2-8H,1H3,(H,16,17).
What are the key properties of 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide has a molecular weight of 323.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 66462280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).