2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile

C18H16N4S — CID 892465

IUPAC2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESC=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N4S/c1-11(2)10-23-18-15(9-20)16(14(8-19)17(21)22-18)13-6-4-12(3)5-7-13/h4-7H,1,10H2,2-3H3,(H2,21,22)
InChIKeyHKJSYVBVYCDPED-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.05
Rot. Bonds4

About 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 892465) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID892465
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESC=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N4S/c1-11(2)10-23-18-15(9-20)16(14(8-19)17(21)22-18)13-6-4-12(3)5-7-13/h4-7H,1,10H2,2-3H3,(H2,21,22)
InChIKeyHKJSYVBVYCDPED-UHFFFAOYSA-N
XLogP4.05
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile (CID 892465) is 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile is C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is HKJSYVBVYCDPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-11(2)10-23-18-15(9-20)16(14(8-19)17(21)22-18)13-6-4-12(3)5-7-13/h4-7H,1,10H2,2-3H3,(H2,21,22).
What are the key properties of 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 320.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)-6-(2-methylprop-2-enylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 892465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).