2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide

C16H25IN4OS — CID 109484811

IUPAC2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(=O)Nc2ccccc2)CCS1.I
InChIInChI=1S/C16H24N4OS.HI/c1-3-14-12-20(9-10-22-14)16(17-2)18-11-15(21)19-13-7-5-4-6-8-13;/h4-8,14H,3,9-12H2,1-2H3,(H,17,18)(H,19,21);1H
InChIKeyCISUBHXNGQFGNK-UHFFFAOYSA-N
MW448.37 g/mol
LogP2.65
Rot. Bonds4

About 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide

2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide (PubChem CID 109484811) has the molecular formula C16H25IN4OS and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
PubChem CID109484811
Molecular FormulaC16H25IN4OS
Molecular Weight448.37 g/mol
Exact Mass448.08
IUPAC Name2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(=O)Nc2ccccc2)CCS1.I
InChIInChI=1S/C16H24N4OS.HI/c1-3-14-12-20(9-10-22-14)16(17-2)18-11-15(21)19-13-7-5-4-6-8-13;/h4-8,14H,3,9-12H2,1-2H3,(H,17,18)(H,19,21);1H
InChIKeyCISUBHXNGQFGNK-UHFFFAOYSA-N
XLogP2.65
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 52.65
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

2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109485064
2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485068
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 109485155
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109487245
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111734495
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410
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-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
The IUPAC name of 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide (CID 109484811) is 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
The canonical SMILES for 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide is CCC1CN(/C(=N/C)NCC(=O)Nc2ccccc2)CCS1.I.
What is the InChIKey of 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
The InChIKey is CISUBHXNGQFGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.HI/c1-3-14-12-20(9-10-22-14)16(17-2)18-11-15(21)19-13-7-5-4-6-8-13;/h4-8,14H,3,9-12H2,1-2H3,(H,17,18)(H,19,21);1H.
What are the key properties of 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide?
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide is sourced from PubChem (CID 109484811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).