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

C11H12N2S — CID 657927

IUPAC4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESC=CCc1c(C)[nH]c(=S)c(C#N)c1C
InChIInChI=1S/C11H12N2S/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)
InChIKeyDTAKRPFXUUWVDI-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.96
Rot. Bonds2

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

4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 657927) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID657927
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESC=CCc1c(C)[nH]c(=S)c(C#N)c1C
InChIInChI=1S/C11H12N2S/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14)
InChIKeyDTAKRPFXUUWVDI-UHFFFAOYSA-N
XLogP2.96
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-5-prop-2-enyl-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-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 657927) is 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is C=CCc1c(C)[nH]c(=S)c(C#N)c1C.
What is the InChIKey of 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is DTAKRPFXUUWVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-4-5-9-7(2)10(6-12)11(14)13-8(9)3/h4H,1,5H2,2-3H3,(H,13,14).
What are the key properties of 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 204.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-prop-2-enyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 657927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).