2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine

C17H22N2S — CID 65139951

IUPAC2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine
SMILESNC(CSC1CCCCC1)c1cncc2ccccc12
InChIInChI=1S/C17H22N2S/c18-17(12-20-14-7-2-1-3-8-14)16-11-19-10-13-6-4-5-9-15(13)16/h4-6,9-11,14,17H,1-3,7-8,12,18H2
InChIKeyHHQDGPAQSFTUKR-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.30
Rot. Bonds4

About 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine

2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine (PubChem CID 65139951) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine
PubChem CID65139951
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine
SMILESNC(CSC1CCCCC1)c1cncc2ccccc12
InChIInChI=1S/C17H22N2S/c18-17(12-20-14-7-2-1-3-8-14)16-11-19-10-13-6-4-5-9-15(13)16/h4-6,9-11,14,17H,1-3,7-8,12,18H2
InChIKeyHHQDGPAQSFTUKR-UHFFFAOYSA-N
XLogP4.30
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopentylsulfanyl-1-naphthalen-1-ylethanamine
CID 64627941
3-cyclopentyl-1-isoquinolin-4-ylpropan-1-amine
CID 115856292
2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65128258
7-bicyclo[4.1.0]heptanyl(isoquinolin-4-yl)methanol
CID 115798046
2-cyclohexylsulfanyl-1-naphthalen-1-ylethanol
CID 65139691
(2S)-2-amino-2-isoquinolin-4-ylethanol
CID 55262875
1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
2-cycloheptyl-1-isoquinolin-4-ylethanol
CID 115798049
cyclopropyl(isoquinolin-4-yl)methanamine
CID 63939976
2-(4-chlorophenyl)sulfanyl-1-isoquinolin-4-ylethanamine
CID 66143984
2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine
CID 65139457
[cyclohexyl(isoquinolin-4-yl)methyl]hydrazine
CID 105201816

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine?
The IUPAC name of 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine (CID 65139951) is 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine?
The canonical SMILES for 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine is NC(CSC1CCCCC1)c1cncc2ccccc12.
What is the InChIKey of 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine?
The InChIKey is HHQDGPAQSFTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c18-17(12-20-14-7-2-1-3-8-14)16-11-19-10-13-6-4-5-9-15(13)16/h4-6,9-11,14,17H,1-3,7-8,12,18H2.
What are the key properties of 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine?
2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine has a molecular weight of 286.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine is sourced from PubChem (CID 65139951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).