N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

C20H33IN4OS — CID 109486289

IUPACN-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-5-18-14-24(11-12-26-18)20(21-6-2)22-13-16-7-9-17(10-8-16)23-19(25)15(3)4;/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeySTYSJSUKLDNMNM-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.19
Rot. Bonds6

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

N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 109486289) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID109486289
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)N1CCSC(CC)C1.I
InChIInChI=1S/C20H32N4OS.HI/c1-5-18-14-24(11-12-26-18)20(21-6-2)22-13-16-7-9-17(10-8-16)23-19(25)15(3)4;/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeySTYSJSUKLDNMNM-UHFFFAOYSA-N
XLogP4.19
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.19
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

4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
ethyl 1-[N-ethyl-N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994712
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
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-fluoro-3-(methoxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486077
N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486259
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484776

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 109486289) is N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)N1CCSC(CC)C1.I.
What is the InChIKey of N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is STYSJSUKLDNMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-5-18-14-24(11-12-26-18)20(21-6-2)22-13-16-7-9-17(10-8-16)23-19(25)15(3)4;/h7-10,15,18H,5-6,11-14H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 109486289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).