2-ethylsulfanyl-1-isoquinolin-4-ylethanamine

C13H16N2S — CID 65128258

IUPAC2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
SMILESCCSCC(N)c1cncc2ccccc12
InChIInChI=1S/C13H16N2S/c1-2-16-9-13(14)12-8-15-7-10-5-3-4-6-11(10)12/h3-8,13H,2,9,14H2,1H3
InChIKeyAGFAXHIUOZCZAV-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.99
Rot. Bonds4

About 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine

2-ethylsulfanyl-1-isoquinolin-4-ylethanamine (PubChem CID 65128258) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine.

Molecular Properties

Compound Name2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
PubChem CID65128258
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
SMILESCCSCC(N)c1cncc2ccccc12
InChIInChI=1S/C13H16N2S/c1-2-16-9-13(14)12-8-15-7-10-5-3-4-6-11(10)12/h3-8,13H,2,9,14H2,1H3
InChIKeyAGFAXHIUOZCZAV-UHFFFAOYSA-N
XLogP2.99
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
(2S)-2-amino-2-isoquinolin-4-ylethanol
CID 55262875
1-isoquinolin-4-ylnonan-1-amine
CID 115856304
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
CID 66143984
2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65139951
2-ethyl-1-isoquinolin-4-ylbutan-1-amine
CID 115856307
1-isoquinolin-5-yl-2-propylsulfanylethanamine
CID 65128548
1-naphthalen-1-yl-2-propylsulfanylethanamine
CID 64614496
(1-isoquinolin-4-yl-2-methylsulfanylethyl)hydrazine
CID 105213889
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
2-isoquinolin-4-ylpropan-1-amine
CID 81020930
1-isoquinolin-4-yl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63940953

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine?
The IUPAC name of 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine (CID 65128258) is 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine.
What is the SMILES notation for 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine?
The canonical SMILES for 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine is CCSCC(N)c1cncc2ccccc12.
What is the InChIKey of 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine?
The InChIKey is AGFAXHIUOZCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-16-9-13(14)12-8-15-7-10-5-3-4-6-11(10)12/h3-8,13H,2,9,14H2,1H3.
What are the key properties of 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine?
2-ethylsulfanyl-1-isoquinolin-4-ylethanamine has a molecular weight of 232.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-isoquinolin-4-ylethanamine is sourced from PubChem (CID 65128258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).