6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide

C16H16BrN3OS — CID 15496776

IUPAC6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide
SMILESCSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N.[Br-]
InChIInChI=1S/C16H16N3OS.BrH/c1-11-4-6-19(7-5-11)10-15(20)14-8-13(9-17)16(21-3)18-12(14)2;/h4-8H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyNBSHRXKFLRTAMC-UHFFFAOYSA-M
MW378.30 g/mol
LogP-0.53
Rot. Bonds4

About 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide

6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide (PubChem CID 15496776) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide.

Molecular Properties

Compound Name6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide
PubChem CID15496776
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC Name6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide
SMILESCSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N.[Br-]
InChIInChI=1S/C16H16N3OS.BrH/c1-11-4-6-19(7-5-11)10-15(20)14-8-13(9-17)16(21-3)18-12(14)2;/h4-8H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyNBSHRXKFLRTAMC-UHFFFAOYSA-M
XLogP-0.53
TPSA57.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 5-0.53
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
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
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2453287
6-Methyl-2-methylsulfanyl-5-(2-pyridin-1-ium-1-ylacetyl)pyridine-3-carbonitrile bromide
CID 15496774
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-[2,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrrol-3-yl]-2-oxoethyl}sulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 8895203
2-(2-Pyridyl)-4H-pyrido[3,2-e][1,3]thiazine-4-one
CID 59750355
5-acetyl-6-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine-3-carbonitrile
CID 5285057
2-({(3R,6R)-6-methyl-1-[(2-phenylpyridin-3-yl)carbonyl]piperidin-3-yl}sulfanyl)pyridine-4-carbonitrile
CID 122653763
1-(6-(Methylsulfanyl)pyridin-3-yl)ethan-1-one
CID 66904879

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide?
The IUPAC name of 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide (CID 15496776) is 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide.
What is the SMILES notation for 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide?
The canonical SMILES for 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide is CSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N.[Br-].
What is the InChIKey of 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide?
The InChIKey is NBSHRXKFLRTAMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N3OS.BrH/c1-11-4-6-19(7-5-11)10-15(20)14-8-13(9-17)16(21-3)18-12(14)2;/h4-8H,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide?
6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide has a molecular weight of 378.30 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile bromide is sourced from PubChem (CID 15496776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).