N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C17H28IN3OS — CID 109485249

IUPACN,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)N1CCSC(CC)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-16-12-20(9-10-22-16)17(18-4-2)19-11-14-7-5-6-8-15(14)13-21;/h5-8,16,21H,3-4,9-13H2,1-2H3,(H,18,19);1H
InChIKeyAUMBXZVESIPTRA-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.09
Rot. Bonds5

About N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485249) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485249
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC NameN,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)N1CCSC(CC)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-16-12-20(9-10-22-16)17(18-4-2)19-11-14-7-5-6-8-15(14)13-21;/h5-8,16,21H,3-4,9-13H2,1-2H3,(H,18,19);1H
InChIKeyAUMBXZVESIPTRA-UHFFFAOYSA-N
XLogP3.09
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484776
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 109486289
N,2-diethyl-N'-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485519
N,2-diethyl-N'-(1H-indol-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109486190
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485829
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485249) is N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1CO)N1CCSC(CC)C1.I.
What is the InChIKey of N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is AUMBXZVESIPTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-3-16-12-20(9-10-22-16)17(18-4-2)19-11-14-7-5-6-8-15(14)13-21;/h5-8,16,21H,3-4,9-13H2,1-2H3,(H,18,19);1H.
What are the key properties of N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).