6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile

C19H11F3N2S — CID 1022457

IUPAC6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C19H11F3N2S/c20-19(21,22)14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)24-18(25)16(15)11-23/h1-10H,(H,24,25)
InChIKeyPPGKPIGKNOAPOJ-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.97
Rot. Bonds2

About 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile

6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile (PubChem CID 1022457) has the molecular formula C19H11F3N2S and a molecular weight of 356.37 g/mol. Its IUPAC name is 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
PubChem CID1022457
Molecular FormulaC19H11F3N2S
Molecular Weight356.37 g/mol
Exact Mass356.06
IUPAC Name6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C19H11F3N2S/c20-19(21,22)14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)24-18(25)16(15)11-23/h1-10H,(H,24,25)
InChIKeyPPGKPIGKNOAPOJ-UHFFFAOYSA-N
XLogP5.97
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile (CID 1022457) is 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile?
The InChIKey is PPGKPIGKNOAPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2S/c20-19(21,22)14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)24-18(25)16(15)11-23/h1-10H,(H,24,25).
What are the key properties of 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile?
6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile has a molecular weight of 356.37 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 1022457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).