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

C16H16N2S — CID 63896816

IUPAC6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C16H16N2S/c1-11(2)9-12-3-5-13(6-4-12)15-8-7-14(10-17)16(19)18-15/h3-8,11H,9H2,1-2H3,(H,18,19)
InChIKeyHJUUNROPPVISCT-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.48
Rot. Bonds3

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

6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 63896816) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID63896816
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC Name6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCC(C)Cc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C16H16N2S/c1-11(2)9-12-3-5-13(6-4-12)15-8-7-14(10-17)16(19)18-15/h3-8,11H,9H2,1-2H3,(H,18,19)
InChIKeyHJUUNROPPVISCT-UHFFFAOYSA-N
XLogP4.48
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.48
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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Related Compounds

6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897912
6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897909
6-(3,4-difluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63896257
2-sulfanylidene-6-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyridine-3-carbonitrile
CID 71653256
5-[4-(2-methylpropyl)phenyl]-1H-imidazole-2-carbonitrile
CID 116879850
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile
CID 166549498
2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyridine-3-carbonitrile
CID 57336301
5-(2-methylpropyl)-2-propan-2-ylbenzonitrile
CID 166962832
6-[4-(2-methylpropoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 82517764
2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile
CID 116546535
2-[4-(2-methylpropyl)phenyl]-1H-indole-3-carbonitrile
CID 93189767
2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 63896816) is 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is CC(C)Cc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1.
What is the InChIKey of 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is HJUUNROPPVISCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-11(2)9-12-3-5-13(6-4-12)15-8-7-14(10-17)16(19)18-15/h3-8,11H,9H2,1-2H3,(H,18,19).
What are the key properties of 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 268.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylpropyl)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 63896816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).