2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile

C15H13N4OS+ — CID 7455654

IUPAC2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESCOc1[nH+]c(N)c(C#N)c(-c2ccc(SC)cc2)c1C#N
InChIInChI=1S/C15H12N4OS/c1-20-15-12(8-17)13(11(7-16)14(18)19-15)9-3-5-10(21-2)6-4-9/h3-6H,1-2H3,(H2,18,19)/p+1
InChIKeyHXLRUZNIFLTTQX-UHFFFAOYSA-O
MW297.36 g/mol
LogP2.22
Rot. Bonds3

About 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile

2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 7455654) has the molecular formula C15H13N4OS+ and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile
PubChem CID7455654
Molecular FormulaC15H13N4OS+
Molecular Weight297.36 g/mol
Exact Mass297.08
IUPAC Name2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESCOc1[nH+]c(N)c(C#N)c(-c2ccc(SC)cc2)c1C#N
InChIInChI=1S/C15H12N4OS/c1-20-15-12(8-17)13(11(7-16)14(18)19-15)9-3-5-10(21-2)6-4-9/h3-6H,1-2H3,(H2,18,19)/p+1
InChIKeyHXLRUZNIFLTTQX-UHFFFAOYSA-O
XLogP2.22
TPSA96.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(4-hydroxyphenyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 3603324
2-amino-4-(2,4-dichlorophenyl)-6-methoxypyridin-1-ium-3,5-dicarbonitrile
CID 6922232
2-amino-5-methyl-4-(4-methylsulfanylphenyl)furan-3-carbonitrile
CID 82478583
2-amino-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393917
2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636172
2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6966118
2-amino-6-(3-methoxyphenyl)-4-(4-methylsulfanylphenyl)pyridine-3-carbonitrile
CID 5120091
2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide
CID 7046390
2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
2-amino-6-(2-methylphenyl)-4-(4-methylsulfanylphenyl)pyridine-3-carbonitrile
CID 5230491
2-amino-4-(4-tert-butylsulfanylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395684
2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6962416

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile (CID 7455654) is 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile is COc1[nH+]c(N)c(C#N)c(-c2ccc(SC)cc2)c1C#N.
What is the InChIKey of 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is HXLRUZNIFLTTQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N4OS/c1-20-15-12(8-17)13(11(7-16)14(18)19-15)9-3-5-10(21-2)6-4-9/h3-6H,1-2H3,(H2,18,19)/p+1.
What are the key properties of 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 7455654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).