6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C9H10N2S — CID 814464

IUPAC6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C9H10N2S/c1-2-3-8-5-4-7(6-10)9(12)11-8/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyGIQWELBGEMDUIR-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.57
Rot. Bonds2

About 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 814464) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID814464
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCCc1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C9H10N2S/c1-2-3-8-5-4-7(6-10)9(12)11-8/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyGIQWELBGEMDUIR-UHFFFAOYSA-N
XLogP2.57
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.57
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'}

Analyze 6-propyl-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 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 814464) is 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is CCCc1ccc(C#N)c(=S)[nH]1.
What is the InChIKey of 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is GIQWELBGEMDUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-2-3-8-5-4-7(6-10)9(12)11-8/h4-5H,2-3H2,1H3,(H,11,12).
What are the key properties of 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 178.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 814464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).