dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane

C17H24N2OS — CID 132512789

IUPACdibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane
SMILESCCCCS(=O)(CCCC)=Nc1nccc2ccccc12
InChIInChI=1S/C17H24N2OS/c1-3-5-13-21(20,14-6-4-2)19-17-16-10-8-7-9-15(16)11-12-18-17/h7-12H,3-6,13-14H2,1-2H3
InChIKeyKXJHYSCVBFFYIM-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.93
Rot. Bonds7

About dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane

dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane (PubChem CID 132512789) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane.

Molecular Properties

Compound Namedibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane
PubChem CID132512789
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Namedibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane
SMILESCCCCS(=O)(CCCC)=Nc1nccc2ccccc12
InChIInChI=1S/C17H24N2OS/c1-3-5-13-21(20,14-6-4-2)19-17-16-10-8-7-9-15(16)11-12-18-17/h7-12H,3-6,13-14H2,1-2H3
InChIKeyKXJHYSCVBFFYIM-UHFFFAOYSA-N
XLogP4.93
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butylsulfonylisoquinoline-1-carboxamide
CID 75371415
1-dodecylisoquinoline;hydroiodide
CID 173144441
isoquinolin-1-amine;pentan-1-amine
CID 68813613
N-hydroxy-N'-isoquinolin-1-ylethanimidamide
CID 154033700
isoquinoline-1-sulfonyl chloride;hydrochloride
CID 19796336
formic acid;1-methylisoquinoline
CID 175196109
1-[2-(2-fluoropropan-2-yl)phenyl]isoquinoline;pentane
CID 144608390
heptane;phenanthrene
CID 157482146
1-isoquinolin-1-ylnonan-1-amine
CID 63948030
N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide
CID 47084317
3-isoquinolin-1-yliminoprop-1-en-1-amine
CID 141421882
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664

Frequently Asked Questions

What is the IUPAC name of dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane?
The IUPAC name of dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane (CID 132512789) is dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane.
What is the SMILES notation for dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane?
The canonical SMILES for dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane is CCCCS(=O)(CCCC)=Nc1nccc2ccccc12.
What is the InChIKey of dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane?
The InChIKey is KXJHYSCVBFFYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-5-13-21(20,14-6-4-2)19-17-16-10-8-7-9-15(16)11-12-18-17/h7-12H,3-6,13-14H2,1-2H3.
What are the key properties of dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane?
dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane has a molecular weight of 304.46 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-isoquinolin-1-ylimino-oxo-λ6-sulfane is sourced from PubChem (CID 132512789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).