2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine

C17H15BrN2S — CID 66055100

IUPAC2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine
SMILESNC(CSc1ccc(Br)cc1)c1cccc2cnccc12
InChIInChI=1S/C17H15BrN2S/c18-13-4-6-14(7-5-13)21-11-17(19)16-3-1-2-12-10-20-9-8-15(12)16/h1-10,17H,11,19H2
InChIKeyGDYZOUBCPHGAGZ-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.79
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine

2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine (PubChem CID 66055100) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine
PubChem CID66055100
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine
SMILESNC(CSc1ccc(Br)cc1)c1cccc2cnccc12
InChIInChI=1S/C17H15BrN2S/c18-13-4-6-14(7-5-13)21-11-17(19)16-3-1-2-12-10-20-9-8-15(12)16/h1-10,17H,11,19H2
InChIKeyGDYZOUBCPHGAGZ-UHFFFAOYSA-N
XLogP4.79
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-naphthalen-1-ylethanamine
CID 64613898
1-isoquinolin-8-yl-2-phenylsulfanylethanamine
CID 103137237
1-isoquinolin-5-yl-2-propylsulfanylethanamine
CID 65128548
2-amino-2-isoquinolin-5-ylethanol
CID 55271452
(1S)-1-isoquinolin-5-ylpropan-1-amine
CID 55253697
2-(4-bromophenyl)sulfanyl-1-pyrazin-2-ylethanamine
CID 66055692
(1-isoquinolin-5-yl-2-phenylsulfanylethyl)hydrazine
CID 105228188
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
CID 66143984
2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
CID 66056672
1-isoquinolin-5-yl-2-pyridin-3-ylethanamine
CID 62814184
(4-bromo-2-chlorophenyl)-isoquinolin-5-ylmethanamine
CID 115853064
isoquinolin-5-yl(phenyl)methanamine
CID 55118760

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine (CID 66055100) is 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine is NC(CSc1ccc(Br)cc1)c1cccc2cnccc12.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine?
The InChIKey is GDYZOUBCPHGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c18-13-4-6-14(7-5-13)21-11-17(19)16-3-1-2-12-10-20-9-8-15(12)16/h1-10,17H,11,19H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine?
2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine has a molecular weight of 359.29 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine is sourced from PubChem (CID 66055100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).