1-(1-methylpiperidin-4-yl)sulfanylisoquinoline

C15H18N2S — CID 10729940

IUPAC1-(1-methylpiperidin-4-yl)sulfanylisoquinoline
SMILESCN1CCC(Sc2nccc3ccccc23)CC1
InChIInChI=1S/C15H18N2S/c1-17-10-7-13(8-11-17)18-15-14-5-3-2-4-12(14)6-9-16-15/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyRWYYFBIFVOXNKI-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.42
Rot. Bonds2

About 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline

1-(1-methylpiperidin-4-yl)sulfanylisoquinoline (PubChem CID 10729940) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)sulfanylisoquinoline
PubChem CID10729940
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name1-(1-methylpiperidin-4-yl)sulfanylisoquinoline
SMILESCN1CCC(Sc2nccc3ccccc23)CC1
InChIInChI=1S/C15H18N2S/c1-17-10-7-13(8-11-17)18-15-14-5-3-2-4-12(14)6-9-16-15/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyRWYYFBIFVOXNKI-UHFFFAOYSA-N
XLogP3.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Isoquinolin-1-ylsulfanyl)acetic acid
CID 1115922
2-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}pyridine
CID 5713317
2-[(1-Phenylethyl)sulfanyl]pyridine 1-oxide
CID 4071098
1-(Phenylthio)isoquinoline
CID 616883
Isoquinolylthioisoquinoline
CID 26435374
2-(Pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 648350
2-[(2-Pyridinylthio)methyl]benzonitrile
CID 892312
2-[(3-Fluorophenyl)methylsulfanyl]-6-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 931521
2-(Cyanomethylsulfanyl)-6-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 1982375
N,N-dimethyl-2-[3-(2-methylphenyl)quinolin-2-yl]sulfanylethanamine;hydrochloride
CID 13200264
2-(Benzenesulfonyl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137633095
3-Methyl-5-[(6-phenylsulfanyl-3-pyridinyl)methyl]pyridine
CID 137652926

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline?
The IUPAC name of 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline (CID 10729940) is 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline is CN1CCC(Sc2nccc3ccccc23)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline?
The InChIKey is RWYYFBIFVOXNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-17-10-7-13(8-11-17)18-15-14-5-3-2-4-12(14)6-9-16-15/h2-6,9,13H,7-8,10-11H2,1H3.
What are the key properties of 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline?
1-(1-methylpiperidin-4-yl)sulfanylisoquinoline has a molecular weight of 258.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)sulfanylisoquinoline is sourced from PubChem (CID 10729940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).