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

C15H14N2S — CID 63897912

IUPAC6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCCc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C15H14N2S/c1-2-3-11-4-6-12(7-5-11)14-9-8-13(10-16)15(18)17-14/h4-9H,2-3H2,1H3,(H,17,18)
InChIKeyQKVDUYAQVFZXEG-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.24
Rot. Bonds3

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

6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 63897912) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID63897912
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCCc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1
InChIInChI=1S/C15H14N2S/c1-2-3-11-4-6-12(7-5-11)14-9-8-13(10-16)15(18)17-14/h4-9H,2-3H2,1H3,(H,17,18)
InChIKeyQKVDUYAQVFZXEG-UHFFFAOYSA-N
XLogP4.24
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.24
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-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 63897912) is 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is CCCc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1.
What is the InChIKey of 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is QKVDUYAQVFZXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-2-3-11-4-6-12(7-5-11)14-9-8-13(10-16)15(18)17-14/h4-9H,2-3H2,1H3,(H,17,18).
What are the key properties of 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 254.36 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 63897912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).