6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C16H16N2S — CID 63897909

IUPAC6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C16H16N2S/c1-16(2,3)13-7-4-11(5-8-13)14-9-6-12(10-17)15(19)18-14/h4-9H,1-3H3,(H,18,19)
InChIKeyFWQIMTGDKLVNEW-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.58
Rot. Bonds1

About 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 63897909) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID63897909
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C16H16N2S/c1-16(2,3)13-7-4-11(5-8-13)14-9-6-12(10-17)15(19)18-14/h4-9H,1-3H3,(H,18,19)
InChIKeyFWQIMTGDKLVNEW-UHFFFAOYSA-N
XLogP4.58
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.58
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-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 63897909) is 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is CC(C)(C)c1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is FWQIMTGDKLVNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-16(2,3)13-7-4-11(5-8-13)14-9-6-12(10-17)15(19)18-14/h4-9H,1-3H3,(H,18,19).
What are the key properties of 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 268.39 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 63897909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).