2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C13H19N3OS — CID 729405

IUPAC2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCCN(C)C)c1C#N
InChIInChI=1S/C13H19N3OS/c1-10-7-11(9-17-4)12(8-14)13(15-10)18-6-5-16(2)3/h7H,5-6,9H2,1-4H3
InChIKeySZPLXBVPCANRNR-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.06
Rot. Bonds6

About 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 729405) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID729405
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCCN(C)C)c1C#N
InChIInChI=1S/C13H19N3OS/c1-10-7-11(9-17-4)12(8-14)13(15-10)18-6-5-16(2)3/h7H,5-6,9H2,1-4H3
InChIKeySZPLXBVPCANRNR-UHFFFAOYSA-N
XLogP2.06
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2055113
4,6-Dimethyl-2-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carbonitrile
CID 919961
4-Methoxymethyl-6-methyl-2-(4-nitro-benzylsulfanyl)-nicotinonitrile
CID 2721395
2-[(4-Bromobenzyl)sulfanyl]-4-(methoxymethyl)-6-methylnicotinonitrile
CID 3697572
2-((2-Chlorobenzyl)thio)-4-(methoxymethyl)-6-methylnicotinonitrile
CID 708959
4,6-Dimethyl-2-(2-piperidylethylthio)pyridine-3-carbonitrile
CID 725545
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N,N-diethylacetamide
CID 744025
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
4-(Methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 2215459
(2-Anilino-2-oxoethyl)-[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]ethyl]-dimethylazanium chloride
CID 16193320
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 729405) is 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCCN(C)C)c1C#N.
What is the InChIKey of 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is SZPLXBVPCANRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10-7-11(9-17-4)12(8-14)13(15-10)18-6-5-16(2)3/h7H,5-6,9H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 265.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 729405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).