2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile

C16H17N3S — CID 14247363

IUPAC2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile
SMILESCCCCSc1nc(C)cc(-c2ccncc2)c1C#N
InChIInChI=1S/C16H17N3S/c1-3-4-9-20-16-15(11-17)14(10-12(2)19-16)13-5-7-18-8-6-13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyIJPCNFPYWIHLTK-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.22
Rot. Bonds5

About 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile

2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile (PubChem CID 14247363) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile
PubChem CID14247363
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile
SMILESCCCCSc1nc(C)cc(-c2ccncc2)c1C#N
InChIInChI=1S/C16H17N3S/c1-3-4-9-20-16-15(11-17)14(10-12(2)19-16)13-5-7-18-8-6-13/h5-8,10H,3-4,9H2,1-2H3
InChIKeyIJPCNFPYWIHLTK-UHFFFAOYSA-N
XLogP4.22
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
CID 23875375
ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate
CID 10023329
2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
CID 52634411
2-(2-ethylsulfonylethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3380391
2-(2-ethylsulfonylethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
CID 894238
2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 18507672
2-(butylsulfanylmethylsulfanyl)-4-(4-iodophenyl)-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 122624319
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894
2-(butylsulfanylmethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]-6-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
CID 122624238
2-amino-6-hexylsulfanylpyridine-3,5-dicarbonitrile
CID 5037576
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile (CID 14247363) is 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile is CCCCSc1nc(C)cc(-c2ccncc2)c1C#N.
What is the InChIKey of 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile?
The InChIKey is IJPCNFPYWIHLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-3-4-9-20-16-15(11-17)14(10-12(2)19-16)13-5-7-18-8-6-13/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile?
2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile has a molecular weight of 283.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 14247363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).