2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine

C17H15ClN2S — CID 66143984

IUPAC2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
SMILESNC(CSc1ccc(Cl)cc1)c1cncc2ccccc12
InChIInChI=1S/C17H15ClN2S/c18-13-5-7-14(8-6-13)21-11-17(19)16-10-20-9-12-3-1-2-4-15(12)16/h1-10,17H,11,19H2
InChIKeyIHEHLTFZHXAXLM-UHFFFAOYSA-N
MW314.84 g/mol
LogP4.68
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine

2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine (PubChem CID 66143984) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
PubChem CID66143984
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
SMILESNC(CSc1ccc(Cl)cc1)c1cncc2ccccc12
InChIInChI=1S/C17H15ClN2S/c18-13-5-7-14(8-6-13)21-11-17(19)16-10-20-9-12-3-1-2-4-15(12)16/h1-10,17H,11,19H2
InChIKeyIHEHLTFZHXAXLM-UHFFFAOYSA-N
XLogP4.68
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65128258
(2S)-2-amino-2-isoquinolin-4-ylethanol
CID 55262875
2-(4-bromophenyl)sulfanyl-1-isoquinolin-5-ylethanamine
CID 66055100
1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethanamine
CID 104738386
2-(4-bromophenyl)sulfanyl-1-isoquinolin-4-ylethanol
CID 66056672
2-(4-chlorophenyl)-1-isoquinolin-4-ylethanol
CID 63939969
2-(4-bromophenyl)sulfanyl-1-naphthalen-1-ylethanamine
CID 64613898
2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65139951
N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
CID 63941143
1-isoquinolin-8-yl-2-phenylsulfanylethanamine
CID 103137237
1-isoquinolin-4-ylnonan-1-amine
CID 115856304

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine (CID 66143984) is 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine is NC(CSc1ccc(Cl)cc1)c1cncc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine?
The InChIKey is IHEHLTFZHXAXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-13-5-7-14(8-6-13)21-11-17(19)16-10-20-9-12-3-1-2-4-15(12)16/h1-10,17H,11,19H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine?
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine has a molecular weight of 314.84 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine is sourced from PubChem (CID 66143984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).