6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide

C15H14BrN3OS — CID 15496774

IUPAC6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide
SMILESCSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N.[Br-]
InChIInChI=1S/C15H14N3OS.BrH/c1-11-13(8-12(9-16)15(17-11)20-2)14(19)10-18-6-4-3-5-7-18;/h3-8H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyOXLVROHQVKSHBY-UHFFFAOYSA-M
MW364.27 g/mol
LogP-0.84
Rot. Bonds4

About 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide

6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide (PubChem CID 15496774) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide.

Molecular Properties

Compound Name6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide
PubChem CID15496774
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide
SMILESCSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N.[Br-]
InChIInChI=1S/C15H14N3OS.BrH/c1-11-13(8-12(9-16)15(17-11)20-2)14(19)10-18-6-4-3-5-7-18;/h3-8H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyOXLVROHQVKSHBY-UHFFFAOYSA-M
XLogP-0.84
TPSA57.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-{2-[5-Cyano-2-methyl-6-(methylthio)pyridin-3-yl]-2-oxoethyl}-2-methylpyridinium bromide
CID 15496775
6-Methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide
CID 15496776
2-Phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
CID 682310
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
5-Acetyl-6-methyl-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 869493
5-Acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 658082
2-(2-Pyridyl)-4H-pyrido[3,2-e][1,3]thiazine-4-one
CID 59750355
1-(6-(Methylsulfanyl)pyridin-3-yl)ethan-1-one
CID 66904879
N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-2-(methylthio)nicotinamide
CID 56749566
5-Acetyl-2-cyclohex-2-enylthio-6-methylpyridine-3-carbonitrile
CID 3524306
6-Methyl-2-(methylthio)-5-(phenylglycyl)nicotinonitrile
CID 2325785
2-(methylthio)-N-phenethyl-N-(pyridin-2-ylmethyl)nicotinamide
CID 52906743

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide?
The IUPAC name of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide (CID 15496774) is 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide.
What is the SMILES notation for 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide?
The canonical SMILES for 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide is CSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N.[Br-].
What is the InChIKey of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide?
The InChIKey is OXLVROHQVKSHBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3OS.BrH/c1-11-13(8-12(9-16)15(17-11)20-2)14(19)10-18-6-4-3-5-7-18;/h3-8H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide?
6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide has a molecular weight of 364.27 g/mol, XLogP of -0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide is sourced from PubChem (CID 15496774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).