2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide

C18H24N4S — CID 109486484

IUPAC2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2nccc3ccccc23)CCS1
InChIInChI=1S/C18H24N4S/c1-3-15-13-22(10-11-23-15)18(19-2)21-12-17-16-7-5-4-6-14(16)8-9-20-17/h4-9,15H,3,10-13H2,1-2H3,(H,19,21)
InChIKeyCGMRARIARQLUNK-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.14
Rot. Bonds3

About 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide

2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109486484) has the molecular formula C18H24N4S and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109486484
Molecular FormulaC18H24N4S
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N\C)NCc2nccc3ccccc23)CCS1
InChIInChI=1S/C18H24N4S/c1-3-15-13-22(10-11-23-15)18(19-2)21-12-17-16-7-5-4-6-14(16)8-9-20-17/h4-9,15H,3,10-13H2,1-2H3,(H,19,21)
InChIKeyCGMRARIARQLUNK-UHFFFAOYSA-N
XLogP3.14
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide 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-ethyl-N'-methyl-N-(quinolin-8-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109484767
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486115
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
2-ethyl-N-(1H-indol-2-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486479
2-ethyl-N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486234
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
N-(isoquinolin-1-ylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205033
N-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412
2-ethyl-N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109484640
2-ethyl-N'-methyl-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486040
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide (CID 109486484) is 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N\C)NCc2nccc3ccccc23)CCS1.
What is the InChIKey of 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is CGMRARIARQLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S/c1-3-15-13-22(10-11-23-15)18(19-2)21-12-17-16-7-5-4-6-14(16)8-9-20-17/h4-9,15H,3,10-13H2,1-2H3,(H,19,21).
What are the key properties of 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide?
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 328.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).