2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

C13H9F3N2OS — CID 23151030

IUPAC2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc[nH]c1=S
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)8-3-5-9(6-4-8)18-11(19)10-2-1-7-17-12(10)20/h1-7H,(H,17,20)(H,18,19)
InChIKeyYLUCSTVHXUHHFK-UHFFFAOYSA-N
MW298.29 g/mol
LogP4.02
Rot. Bonds2

About 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide

2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 23151030) has the molecular formula C13H9F3N2OS and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID23151030
Molecular FormulaC13H9F3N2OS
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc[nH]c1=S
InChIInChI=1S/C13H9F3N2OS/c14-13(15,16)8-3-5-9(6-4-8)18-11(19)10-2-1-7-17-12(10)20/h1-7H,(H,17,20)(H,18,19)
InChIKeyYLUCSTVHXUHHFK-UHFFFAOYSA-N
XLogP4.02
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide (CID 23151030) is 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is YLUCSTVHXUHHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2OS/c14-13(15,16)8-3-5-9(6-4-8)18-11(19)10-2-1-7-17-12(10)20/h1-7H,(H,17,20)(H,18,19).
What are the key properties of 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide?
2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 298.29 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-N-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 23151030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).