4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide

C17H27IN4OS — CID 109485533

IUPAC4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C17H26N4OS.HI/c1-3-15-12-21(9-10-23-15)17(19-4-2)20-11-13-5-7-14(8-6-13)16(18)22;/h5-8,15H,3-4,9-12H2,1-2H3,(H2,18,22)(H,19,20);1H
InChIKeyYHRDSKHZXPXWHI-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.70
Rot. Bonds5

About 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide

4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109485533) has the molecular formula C17H27IN4OS and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109485533
Molecular FormulaC17H27IN4OS
Molecular Weight462.40 g/mol
Exact Mass462.10
IUPAC Name4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C17H26N4OS.HI/c1-3-15-12-21(9-10-23-15)17(19-4-2)20-11-13-5-7-14(8-6-13)16(18)22;/h5-8,15H,3-4,9-12H2,1-2H3,(H2,18,22)(H,19,20);1H
InChIKeyYHRDSKHZXPXWHI-UHFFFAOYSA-N
XLogP2.70
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.70
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'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
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'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484608
N,2-diethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487128
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485829
N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666
N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486259
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N,2-diethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486077
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

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide (CID 109485533) is 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)N1CCSC(CC)C1.I.
What is the InChIKey of 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is YHRDSKHZXPXWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.HI/c1-3-15-12-21(9-10-23-15)17(19-4-2)20-11-13-5-7-14(8-6-13)16(18)22;/h5-8,15H,3-4,9-12H2,1-2H3,(H2,18,22)(H,19,20);1H.
What are the key properties of 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide?
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109485533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).