2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile

C12H15N3S — CID 106428618

IUPAC2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile
SMILESC=CCSCCNc1cc(C#N)cc(C)n1
InChIInChI=1S/C12H15N3S/c1-3-5-16-6-4-14-12-8-11(9-13)7-10(2)15-12/h3,7-8H,1,4-6H2,2H3,(H,14,15)
InChIKeyXJEHJLZIIFMLQA-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.59
Rot. Bonds6

About 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile

2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile (PubChem CID 106428618) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile
PubChem CID106428618
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile
SMILESC=CCSCCNc1cc(C#N)cc(C)n1
InChIInChI=1S/C12H15N3S/c1-3-5-16-6-4-14-12-8-11(9-13)7-10(2)15-12/h3,7-8H,1,4-6H2,2H3,(H,14,15)
InChIKeyXJEHJLZIIFMLQA-UHFFFAOYSA-N
XLogP2.59
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile?
The IUPAC name of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile (CID 106428618) is 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile?
The canonical SMILES for 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile is C=CCSCCNc1cc(C#N)cc(C)n1.
What is the InChIKey of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile?
The InChIKey is XJEHJLZIIFMLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-5-16-6-4-14-12-8-11(9-13)7-10(2)15-12/h3,7-8H,1,4-6H2,2H3,(H,14,15).
What are the key properties of 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile?
2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 106428618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).