2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine

C18H24N2S — CID 65139457

IUPAC2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine
SMILESCNC(CSC1CCCCC1)c1cccc2cnccc12
InChIInChI=1S/C18H24N2S/c1-19-18(13-21-15-7-3-2-4-8-15)17-9-5-6-14-12-20-11-10-16(14)17/h5-6,9-12,15,18-19H,2-4,7-8,13H2,1H3
InChIKeyWEOLSDUCZAYBOB-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.56
Rot. Bonds5

About 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine

2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine (PubChem CID 65139457) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine
PubChem CID65139457
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine
SMILESCNC(CSC1CCCCC1)c1cccc2cnccc12
InChIInChI=1S/C18H24N2S/c1-19-18(13-21-15-7-3-2-4-8-15)17-9-5-6-14-12-20-11-10-16(14)17/h5-6,9-12,15,18-19H,2-4,7-8,13H2,1H3
InChIKeyWEOLSDUCZAYBOB-UHFFFAOYSA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-cyclopentylsulfanyl-1-(methylamino)ethyl]pyridin-4-amine
CID 65138823
2-cyclohexylsulfanyl-1-isoquinolin-8-ylethanol
CID 103143427
3-[2-cyclohexylsulfanyl-1-(methylamino)ethyl]pyridin-2-amine
CID 65144630
1-isoquinolin-5-yl-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 115853007
1-isoquinolin-5-yl-2-methoxy-N-methylethanamine
CID 62814012
3-cyclopentyl-1-isoquinolin-8-yl-N-methylpropan-1-amine
CID 103137487
1-isoquinolin-5-yl-N-methyl-2-propan-2-yloxyethanamine
CID 105143463
2-cyclohexylsulfanyl-N-methyl-1-quinolin-7-ylethanamine
CID 81228669
(1-isoquinolin-5-yl-2-methylsulfanylethyl)hydrazine
CID 105213991
2-cyclohexylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65139951
1-cycloheptyl-1-isoquinolin-8-yl-N-methylmethanamine
CID 103136425
1-isoquinolin-5-yl-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 65415186

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine?
The IUPAC name of 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine (CID 65139457) is 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine.
What is the SMILES notation for 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine?
The canonical SMILES for 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine is CNC(CSC1CCCCC1)c1cccc2cnccc12.
What is the InChIKey of 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine?
The InChIKey is WEOLSDUCZAYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-19-18(13-21-15-7-3-2-4-8-15)17-9-5-6-14-12-20-11-10-16(14)17/h5-6,9-12,15,18-19H,2-4,7-8,13H2,1H3.
What are the key properties of 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine?
2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine has a molecular weight of 300.47 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-1-isoquinolin-5-yl-N-methylethanamine is sourced from PubChem (CID 65139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).