2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine

C16H22N2S — CID 65133000

IUPAC2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine
SMILESCNC(CSC(C)(C)C)c1cncc2ccccc12
InChIInChI=1S/C16H22N2S/c1-16(2,3)19-11-15(17-4)14-10-18-9-12-7-5-6-8-13(12)14/h5-10,15,17H,11H2,1-4H3
InChIKeyPFCDELOEXIJKOT-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.03
Rot. Bonds4

About 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine

2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine (PubChem CID 65133000) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine
PubChem CID65133000
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine
SMILESCNC(CSC(C)(C)C)c1cncc2ccccc12
InChIInChI=1S/C16H22N2S/c1-16(2,3)19-11-15(17-4)14-10-18-9-12-7-5-6-8-13(12)14/h5-10,15,17H,11H2,1-4H3
InChIKeyPFCDELOEXIJKOT-UHFFFAOYSA-N
XLogP4.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-4-yl-N,3,3-trimethylbutan-1-amine
CID 63940368
(1-isoquinolin-4-yl-2-methylsulfanylethyl)hydrazine
CID 105213889
1-isoquinolin-4-yl-N-methyl-2-(4-methylphenyl)ethanamine
CID 63939404
3-(furan-2-yl)-1-isoquinolin-4-yl-N-methylpropan-1-amine
CID 105147383
2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine
CID 63940548
1-isoquinolin-4-yl-2-methoxy-2-methylpropan-1-ol
CID 79197515
1-isoquinolin-4-yl-2-methoxy-N-methylpropan-1-amine
CID 79616343
2-ethylsulfanyl-1-isoquinolin-4-ylethanamine
CID 65128258
1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
N-ethyl-1-isoquinolin-4-yl-3-methylbutan-1-amine
CID 63939203
1-isoquinolin-4-yl-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 115856332
N-(2-butan-2-ylsulfanyl-1-isoquinolin-4-ylethyl)propan-1-amine
CID 65140966

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine?
The IUPAC name of 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine (CID 65133000) is 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine.
What is the SMILES notation for 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine?
The canonical SMILES for 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine is CNC(CSC(C)(C)C)c1cncc2ccccc12.
What is the InChIKey of 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine?
The InChIKey is PFCDELOEXIJKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-16(2,3)19-11-15(17-4)14-10-18-9-12-7-5-6-8-13(12)14/h5-10,15,17H,11H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine?
2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine has a molecular weight of 274.43 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 2-tert-butylsulfanyl-1-isoquinolin-4-yl-N-methylethanamine is sourced from PubChem (CID 65133000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).