2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile

C15H11N4OS+ — CID 4743021

IUPAC2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1cc(C#N)c(SCC(=O)c2ccccc2)[nH+]c1N
InChIInChI=1S/C15H10N4OS/c16-7-11-6-12(8-17)15(19-14(11)18)21-9-13(20)10-4-2-1-3-5-10/h1-6H,9H2,(H2,18,19)/p+1
InChIKeyDIVBITBSAUEWLV-UHFFFAOYSA-O
MW295.35 g/mol
LogP1.80
Rot. Bonds4

About 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile

2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile (PubChem CID 4743021) has the molecular formula C15H11N4OS+ and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
PubChem CID4743021
Molecular FormulaC15H11N4OS+
Molecular Weight295.35 g/mol
Exact Mass295.06
IUPAC Name2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
SMILESN#Cc1cc(C#N)c(SCC(=O)c2ccccc2)[nH+]c1N
InChIInChI=1S/C15H10N4OS/c16-7-11-6-12(8-17)15(19-14(11)18)21-9-13(20)10-4-2-1-3-5-10/h1-6H,9H2,(H2,18,19)/p+1
InChIKeyDIVBITBSAUEWLV-UHFFFAOYSA-O
XLogP1.80
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile (CID 4743021) is 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile is N#Cc1cc(C#N)c(SCC(=O)c2ccccc2)[nH+]c1N.
What is the InChIKey of 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is DIVBITBSAUEWLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H10N4OS/c16-7-11-6-12(8-17)15(19-14(11)18)21-9-13(20)10-4-2-1-3-5-10/h1-6H,9H2,(H2,18,19)/p+1.
What are the key properties of 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 295.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 4743021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).