2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide

C12H7F3N2OS — CID 147384185

IUPAC2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide
SMILESO=C(NSc1ccccc1)c1cc(F)nc(F)c1F
InChIInChI=1S/C12H7F3N2OS/c13-9-6-8(10(14)11(15)16-9)12(18)17-19-7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyDLORJTXIVVHHRT-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.94
Rot. Bonds3

About 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide

2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide (PubChem CID 147384185) has the molecular formula C12H7F3N2OS and a molecular weight of 284.26 g/mol. Its IUPAC name is 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide.

Molecular Properties

Compound Name2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide
PubChem CID147384185
Molecular FormulaC12H7F3N2OS
Molecular Weight284.26 g/mol
Exact Mass284.02
IUPAC Name2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide
SMILESO=C(NSc1ccccc1)c1cc(F)nc(F)c1F
InChIInChI=1S/C12H7F3N2OS/c13-9-6-8(10(14)11(15)16-9)12(18)17-19-7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyDLORJTXIVVHHRT-UHFFFAOYSA-N
XLogP2.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide?
The IUPAC name of 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide (CID 147384185) is 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide.
What is the SMILES notation for 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide?
The canonical SMILES for 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide is O=C(NSc1ccccc1)c1cc(F)nc(F)c1F.
What is the InChIKey of 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide?
The InChIKey is DLORJTXIVVHHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2OS/c13-9-6-8(10(14)11(15)16-9)12(18)17-19-7-4-2-1-3-5-7/h1-6H,(H,17,18).
What are the key properties of 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide?
2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide has a molecular weight of 284.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-N-phenylsulfanylpyridine-4-carboxamide is sourced from PubChem (CID 147384185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).