2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C18H28FIN4OS — CID 109486161

IUPAC2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)CCS1.I
InChIInChI=1S/C18H27FN4OS.HI/c1-3-16-12-23(8-9-25-16)18(21-2)22-11-14(17(20)24)10-13-4-6-15(19)7-5-13;/h4-7,14,16H,3,8-12H2,1-2H3,(H2,20,24)(H,21,22);1H
InChIKeyOSGXHOPBAFDFOH-UHFFFAOYSA-N
MW494.42 g/mol
LogP2.49
Rot. Bonds6

About 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 109486161) has the molecular formula C18H28FIN4OS and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID109486161
Molecular FormulaC18H28FIN4OS
Molecular Weight494.42 g/mol
Exact Mass494.10
IUPAC Name2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)CCS1.I
InChIInChI=1S/C18H27FN4OS.HI/c1-3-16-12-23(8-9-25-16)18(21-2)22-11-14(17(20)24)10-13-4-6-15(19)7-5-13;/h4-7,14,16H,3,8-12H2,1-2H3,(H2,20,24)(H,21,22);1H
InChIKeyOSGXHOPBAFDFOH-UHFFFAOYSA-N
XLogP2.49
TPSA70.72 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 ≤ 52.49
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-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109443314
2-[(4-fluorophenyl)methyl]-3-[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111736382
2-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 110959617
2-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109415058
2-[(4-fluorophenyl)methyl]-3-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111263796
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
CID 109484742
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
2-[(4-fluorophenyl)methyl]-3-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111290887
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412

Frequently Asked Questions

What is the IUPAC name of 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 109486161) is 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is CCC1CN(/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)CCS1.I.
What is the InChIKey of 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is OSGXHOPBAFDFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4OS.HI/c1-3-16-12-23(8-9-25-16)18(21-2)22-11-14(17(20)24)10-13-4-6-15(19)7-5-13;/h4-7,14,16H,3,8-12H2,1-2H3,(H2,20,24)(H,21,22);1H.
What are the key properties of 2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 2.49, 6 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]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 109486161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).