2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H26IN3S — CID 109487155

IUPAC2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2ccc(C)cc2)CCS1.I
InChIInChI=1S/C16H25N3S.HI/c1-4-15-12-19(9-10-20-15)16(17-3)18-11-14-7-5-13(2)6-8-14;/h5-8,15H,4,9-12H2,1-3H3,(H,17,18);1H
InChIKeyZUZDQYAHGKVUDB-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.52
Rot. Bonds3

About 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487155) has the molecular formula C16H26IN3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487155
Molecular FormulaC16H26IN3S
Molecular Weight419.38 g/mol
Exact Mass419.09
IUPAC Name2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCc2ccc(C)cc2)CCS1.I
InChIInChI=1S/C16H25N3S.HI/c1-4-15-12-19(9-10-20-15)16(17-3)18-11-14-7-5-13(2)6-8-14;/h5-8,15H,4,9-12H2,1-3H3,(H,17,18);1H
InChIKeyZUZDQYAHGKVUDB-UHFFFAOYSA-N
XLogP3.52
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486185
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487275
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 109484811
2-ethyl-N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486234
2-ethyl-N-(isoquinolin-1-ylmethyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486484
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
2-ethyl-N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486890

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109487155) is 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCc2ccc(C)cc2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is ZUZDQYAHGKVUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.HI/c1-4-15-12-19(9-10-20-15)16(17-3)18-11-14-7-5-13(2)6-8-14;/h5-8,15H,4,9-12H2,1-3H3,(H,17,18);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 419.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).