2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile

C16H12N4S — CID 2057307

IUPAC2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
SMILESC=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C16H12N4S/c1-2-8-21-16-13(10-18)14(11-6-4-3-5-7-11)12(9-17)15(19)20-16/h2-7H,1,8H2,(H2,19,20)
InChIKeyWITWZKKEIQTYNL-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.35
Rot. Bonds4

About 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile

2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile (PubChem CID 2057307) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
PubChem CID2057307
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
SMILESC=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N
InChIInChI=1S/C16H12N4S/c1-2-8-21-16-13(10-18)14(11-6-4-3-5-7-11)12(9-17)15(19)20-16/h2-7H,1,8H2,(H2,19,20)
InChIKeyWITWZKKEIQTYNL-UHFFFAOYSA-N
XLogP3.35
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.35
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-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile (CID 2057307) is 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile is C=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is WITWZKKEIQTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-2-8-21-16-13(10-18)14(11-6-4-3-5-7-11)12(9-17)15(19)20-16/h2-7H,1,8H2,(H2,19,20).
What are the key properties of 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 292.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-phenyl-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 2057307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).