N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C18H28FIN4OS — CID 109485082

IUPACN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)Cc2ccc(F)cc2)CCS1.I
InChIInChI=1S/C18H27FN4OS.HI/c1-3-16-13-23(10-11-25-16)18(20-2)22-9-8-21-17(24)12-14-4-6-15(19)7-5-14;/h4-7,16H,3,8-13H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyWLCOAFIAMWDARU-UHFFFAOYSA-N
MW494.42 g/mol
LogP2.51
Rot. Bonds6

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

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 109485082) has the molecular formula C18H28FIN4OS and a molecular weight of 494.42 g/mol. Its IUPAC name is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
PubChem CID109485082
Molecular FormulaC18H28FIN4OS
Molecular Weight494.42 g/mol
Exact Mass494.10
IUPAC NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)Cc2ccc(F)cc2)CCS1.I
InChIInChI=1S/C18H27FN4OS.HI/c1-3-16-13-23(10-11-25-16)18(20-2)22-9-8-21-17(24)12-14-4-6-15(19)7-5-14;/h4-7,16H,3,8-13H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyWLCOAFIAMWDARU-UHFFFAOYSA-N
XLogP2.51
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109486161
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-(4-fluorophenyl)-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]acetamide
CID 111145258
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109487245
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484871
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 109487246

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 109485082) is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is CCC1CN(/C(=N/C)NCCNC(=O)Cc2ccc(F)cc2)CCS1.I.
What is the InChIKey of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
The InChIKey is WLCOAFIAMWDARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4OS.HI/c1-3-16-13-23(10-11-25-16)18(20-2)22-9-8-21-17(24)12-14-4-6-15(19)7-5-14;/h4-7,16H,3,8-13H2,1-2H3,(H,20,22)(H,21,24);1H.
What are the key properties of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109485082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).