N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine

C12H14N2S — CID 87755236

IUPACN-(3-isoquinolin-5-ylpropyl)thiohydroxylamine
SMILESSNCCCc1cccc2cnccc12
InChIInChI=1S/C12H14N2S/c15-14-7-2-5-10-3-1-4-11-9-13-8-6-12(10)11/h1,3-4,6,8-9,14-15H,2,5,7H2
InChIKeyUVXWUXULXSEXIZ-UHFFFAOYSA-N
MW218.33 g/mol
LogP2.60
Rot. Bonds4

About N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine

N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine (PubChem CID 87755236) has the molecular formula C12H14N2S and a molecular weight of 218.33 g/mol. Its IUPAC name is N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine.

Molecular Properties

Compound NameN-(3-isoquinolin-5-ylpropyl)thiohydroxylamine
PubChem CID87755236
Molecular FormulaC12H14N2S
Molecular Weight218.33 g/mol
Exact Mass218.09
IUPAC NameN-(3-isoquinolin-5-ylpropyl)thiohydroxylamine
SMILESSNCCCc1cccc2cnccc12
InChIInChI=1S/C12H14N2S/c15-14-7-2-5-10-3-1-4-11-9-13-8-6-12(10)11/h1,3-4,6,8-9,14-15H,2,5,7H2
InChIKeyUVXWUXULXSEXIZ-UHFFFAOYSA-N
XLogP2.60
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-isoquinolin-5-ylpropyl)-2-methylpropan-1-amine
CID 64505408
3-isoquinolin-5-ylpropanamide
CID 82578287
5-(3-chloro-4-methylpentyl)isoquinoline
CID 64506425
2-isoquinolin-5-ylacetamide
CID 68785768
4-isoquinolin-8-ylbutan-1-amine
CID 82577641
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242304
N-(isoquinolin-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923096
5-(2-piperazin-1-ylethyl)isoquinoline
CID 117355834
2-isoquinolin-5-yl-N-(2-pyridin-3-ylethyl)acetamide
CID 11335291
2-butoxy-N-(isoquinolin-5-ylmethyl)ethanamine
CID 62824958
4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422

Frequently Asked Questions

What is the IUPAC name of N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine?
The IUPAC name of N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine (CID 87755236) is N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine.
What is the SMILES notation for N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine?
The canonical SMILES for N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine is SNCCCc1cccc2cnccc12.
What is the InChIKey of N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine?
The InChIKey is UVXWUXULXSEXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c15-14-7-2-5-10-3-1-4-11-9-13-8-6-12(10)11/h1,3-4,6,8-9,14-15H,2,5,7H2.
What are the key properties of N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine?
N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine has a molecular weight of 218.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine is sourced from PubChem (CID 87755236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).