2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile

C20H16N5S+ — CID 6966118

IUPAC2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)[nH+]c(Sc3ccccc3N)c2C#N)cc1
InChIInChI=1S/C20H15N5S/c1-12-6-8-13(9-7-12)18-14(10-21)19(24)25-20(15(18)11-22)26-17-5-3-2-4-16(17)23/h2-9H,23H2,1H3,(H2,24,25)/p+1
InChIKeyWKNGKISTSCJIGF-UHFFFAOYSA-O
MW358.45 g/mol
LogP3.54
Rot. Bonds3

About 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile

2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6966118) has the molecular formula C20H16N5S+ and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
PubChem CID6966118
Molecular FormulaC20H16N5S+
Molecular Weight358.45 g/mol
Exact Mass358.11
IUPAC Name2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)[nH+]c(Sc3ccccc3N)c2C#N)cc1
InChIInChI=1S/C20H15N5S/c1-12-6-8-13(9-7-12)18-14(10-21)19(24)25-20(15(18)11-22)26-17-5-3-2-4-16(17)23/h2-9H,23H2,1H3,(H2,24,25)/p+1
InChIKeyWKNGKISTSCJIGF-UHFFFAOYSA-O
XLogP3.54
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_amino_het_B(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-hydroxyphenyl)-6-methylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 3603324
2-amino-6-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]sulfanyl]-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6975081
2-amino-6-benzylsulfanyl-4-(4-hydroxyphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 6962416
2-amino-4-(4-methylphenyl)-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 7395737
2-amino-6-methoxy-4-(4-methylsulfanylphenyl)pyridin-1-ium-3,5-dicarbonitrile
CID 7455654
2-amino-4-(4-methylphenyl)-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile
CID 102234389
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 70988037
2-amino-5-ethyl-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 82028214
2-amino-4-(2-methoxyphenyl)-6-(4-methylphenyl)pyridin-1-ium-3-carbonitrile
CID 7386481
2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 3121095
2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)pyridin-1-ium-2-yl]sulfanylacetamide
CID 7046390

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile (CID 6966118) is 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile is Cc1ccc(-c2c(C#N)c(N)[nH+]c(Sc3ccccc3N)c2C#N)cc1.
What is the InChIKey of 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is WKNGKISTSCJIGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N5S/c1-12-6-8-13(9-7-12)18-14(10-21)19(24)25-20(15(18)11-22)26-17-5-3-2-4-16(17)23/h2-9H,23H2,1H3,(H2,24,25)/p+1.
What are the key properties of 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile?
2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-aminophenyl)sulfanyl-4-(4-methylphenyl)pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6966118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).