1-isoquinolin-8-yl-2-phenylsulfanylethanamine

C17H16N2S — CID 103137237

IUPAC1-isoquinolin-8-yl-2-phenylsulfanylethanamine
SMILESNC(CSc1ccccc1)c1cccc2ccncc12
InChIInChI=1S/C17H16N2S/c18-17(12-20-14-6-2-1-3-7-14)15-8-4-5-13-9-10-19-11-16(13)15/h1-11,17H,12,18H2
InChIKeyMJEPJHQMVXQXRM-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.03
Rot. Bonds4

About 1-isoquinolin-8-yl-2-phenylsulfanylethanamine

1-isoquinolin-8-yl-2-phenylsulfanylethanamine (PubChem CID 103137237) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-isoquinolin-8-yl-2-phenylsulfanylethanamine.

Molecular Properties

Compound Name1-isoquinolin-8-yl-2-phenylsulfanylethanamine
PubChem CID103137237
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name1-isoquinolin-8-yl-2-phenylsulfanylethanamine
SMILESNC(CSc1ccccc1)c1cccc2ccncc12
InChIInChI=1S/C17H16N2S/c18-17(12-20-14-6-2-1-3-7-14)15-8-4-5-13-9-10-19-11-16(13)15/h1-11,17H,12,18H2
InChIKeyMJEPJHQMVXQXRM-UHFFFAOYSA-N
XLogP4.03
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-8-yl-2-phenylsulfanylethanol
CID 103139302
2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine
CID 66055100
(1-isoquinolin-5-yl-2-phenylsulfanylethyl)hydrazine
CID 105228188
(4-ethylsulfanylphenyl)-isoquinolin-8-ylmethanamine
CID 106848509
2-(4-bromophenyl)sulfanyl-1-naphthalen-1-ylethanamine
CID 64613898
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
CID 103143448
isoquinolin-8-yl(pyridin-3-yl)methanamine
CID 103137345
2-(3-fluorophenyl)sulfanyl-1-isoquinolin-8-ylethanol
CID 103143443
2-amino-2-isoquinolin-5-ylethanol
CID 55271452
isoquinolin-8-yl-(4-methylphenyl)methanamine
CID 103136734
2-cyclohexyl-1-isoquinolin-8-ylethanamine
CID 103135918
isoquinolin-8-yl-(4-methyl-3-pyridinyl)methanamine
CID 103143849

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-8-yl-2-phenylsulfanylethanamine?
The IUPAC name of 1-isoquinolin-8-yl-2-phenylsulfanylethanamine (CID 103137237) is 1-isoquinolin-8-yl-2-phenylsulfanylethanamine.
What is the SMILES notation for 1-isoquinolin-8-yl-2-phenylsulfanylethanamine?
The canonical SMILES for 1-isoquinolin-8-yl-2-phenylsulfanylethanamine is NC(CSc1ccccc1)c1cccc2ccncc12.
What is the InChIKey of 1-isoquinolin-8-yl-2-phenylsulfanylethanamine?
The InChIKey is MJEPJHQMVXQXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c18-17(12-20-14-6-2-1-3-7-14)15-8-4-5-13-9-10-19-11-16(13)15/h1-11,17H,12,18H2.
What are the key properties of 1-isoquinolin-8-yl-2-phenylsulfanylethanamine?
1-isoquinolin-8-yl-2-phenylsulfanylethanamine has a molecular weight of 280.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-8-yl-2-phenylsulfanylethanamine is sourced from PubChem (CID 103137237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).