N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine

C18H18N2S — CID 107038074

IUPACN-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
SMILESc1ccc(SCCNCc2ccc3cnccc3c2)cc1
InChIInChI=1S/C18H18N2S/c1-2-4-18(5-3-1)21-11-10-20-13-15-6-7-17-14-19-9-8-16(17)12-15/h1-9,12,14,20H,10-11,13H2
InChIKeyKUWJZODKXWTVER-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.12
Rot. Bonds6

About N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine

N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine (PubChem CID 107038074) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
PubChem CID107038074
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC NameN-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
SMILESc1ccc(SCCNCc2ccc3cnccc3c2)cc1
InChIInChI=1S/C18H18N2S/c1-2-4-18(5-3-1)21-11-10-20-13-15-6-7-17-14-19-9-8-16(17)12-15/h1-9,12,14,20H,10-11,13H2
InChIKeyKUWJZODKXWTVER-UHFFFAOYSA-N
XLogP4.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine 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-phenylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 60664698
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612
N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine
CID 102910230
1-isoquinolin-6-yl-N-[(2-methylphenyl)methyl]methanamine
CID 107038031
N-(isoquinolin-6-ylmethyl)-3-propoxypropan-1-amine
CID 107038817
N-(isoquinolin-6-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 107038897
N-(isoquinolin-6-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 107037714
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
CID 103603306
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62698407
2-phenylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62759077

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine?
The IUPAC name of N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine (CID 107038074) is N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine.
What is the SMILES notation for N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine?
The canonical SMILES for N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine is c1ccc(SCCNCc2ccc3cnccc3c2)cc1.
What is the InChIKey of N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine?
The InChIKey is KUWJZODKXWTVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-2-4-18(5-3-1)21-11-10-20-13-15-6-7-17-14-19-9-8-16(17)12-15/h1-9,12,14,20H,10-11,13H2.
What are the key properties of N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine?
N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine has a molecular weight of 294.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine is sourced from PubChem (CID 107038074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).