4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C16H14N2OS — CID 15778485

IUPAC4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1CC(=O)c1ccccc1
InChIInChI=1S/C16H14N2OS/c1-10-13(11(2)18-16(20)14(10)9-17)8-15(19)12-6-4-3-5-7-12/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeySCHJUZRUZSUCHZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.66
Rot. Bonds3

About 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 15778485) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID15778485
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=S)c(C#N)c(C)c1CC(=O)c1ccccc1
InChIInChI=1S/C16H14N2OS/c1-10-13(11(2)18-16(20)14(10)9-17)8-15(19)12-6-4-3-5-7-12/h3-7H,8H2,1-2H3,(H,18,20)
InChIKeySCHJUZRUZSUCHZ-UHFFFAOYSA-N
XLogP3.66
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 15778485) is 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1[nH]c(=S)c(C#N)c(C)c1CC(=O)c1ccccc1.
What is the InChIKey of 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is SCHJUZRUZSUCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-10-13(11(2)18-16(20)14(10)9-17)8-15(19)12-6-4-3-5-7-12/h3-7H,8H2,1-2H3,(H,18,20).
What are the key properties of 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-phenacyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 15778485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).