5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

C18H20N2S — CID 691792

IUPAC5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCCc1c(C)nc(SCc2cccc(C)c2)c(C#N)c1C
InChIInChI=1S/C18H20N2S/c1-5-16-13(3)17(10-19)18(20-14(16)4)21-11-15-8-6-7-12(2)9-15/h6-9H,5,11H2,1-4H3
InChIKeyPVGZAKGIFBAPSQ-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.73
Rot. Bonds4

About 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 691792) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID691792
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCCc1c(C)nc(SCc2cccc(C)c2)c(C#N)c1C
InChIInChI=1S/C18H20N2S/c1-5-16-13(3)17(10-19)18(20-14(16)4)21-11-15-8-6-7-12(2)9-15/h6-9H,5,11H2,1-4H3
InChIKeyPVGZAKGIFBAPSQ-UHFFFAOYSA-N
XLogP4.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802
N,5-diethyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80888888
2-ethyl-5-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 80995752
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile
CID 43055689
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
CID 16778338
4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 100776333
2-chloro-5-methyl-4-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 79072442
3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 33229043
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 691792) is 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is CCc1c(C)nc(SCc2cccc(C)c2)c(C#N)c1C.
What is the InChIKey of 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is PVGZAKGIFBAPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-5-16-13(3)17(10-19)18(20-14(16)4)21-11-15-8-6-7-12(2)9-15/h6-9H,5,11H2,1-4H3.
What are the key properties of 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 296.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,6-dimethyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 691792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).