2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane

C25H37NO2S — CID 143182434

IUPAC2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane
SMILESC=S(=O)(CC)c1ccc(OC(C)C)cc1.CCCCN1CCc2ccccc2C1
InChIInChI=1S/C13H19N.C12H18O2S/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;1-5-15(4,13)12-8-6-11(7-9-12)14-10(2)3/h4-7H,2-3,8-11H2,1H3;6-10H,4-5H2,1-3H3
InChIKeyXRFJLBAVEQMJPX-UHFFFAOYSA-N
MW415.64 g/mol
LogP5.41
Rot. Bonds7

About 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane

2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane (PubChem CID 143182434) has the molecular formula C25H37NO2S and a molecular weight of 415.64 g/mol. Its IUPAC name is 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane.

Molecular Properties

Compound Name2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane
PubChem CID143182434
Molecular FormulaC25H37NO2S
Molecular Weight415.64 g/mol
Exact Mass415.25
IUPAC Name2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane
SMILESC=S(=O)(CC)c1ccc(OC(C)C)cc1.CCCCN1CCc2ccccc2C1
InChIInChI=1S/C13H19N.C12H18O2S/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;1-5-15(4,13)12-8-6-11(7-9-12)14-10(2)3/h4-7H,2-3,8-11H2,1H3;6-10H,4-5H2,1-3H3
InChIKeyXRFJLBAVEQMJPX-UHFFFAOYSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane with MolForge

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
CID 21092272
2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
CID 143182411
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
ethene;2-ethyl-6-propan-2-yloxy-3,4-dihydro-1H-isoquinoline
CID 144821070
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
1-(3-butoxypropyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 78880738
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane?
The IUPAC name of 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane (CID 143182434) is 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane.
What is the SMILES notation for 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane?
The canonical SMILES for 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane is C=S(=O)(CC)c1ccc(OC(C)C)cc1.CCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane?
The InChIKey is XRFJLBAVEQMJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H18O2S/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14;1-5-15(4,13)12-8-6-11(7-9-12)14-10(2)3/h4-7H,2-3,8-11H2,1H3;6-10H,4-5H2,1-3H3.
What are the key properties of 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane?
2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane has a molecular weight of 415.64 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane is sourced from PubChem (CID 143182434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).