2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C20H32IN5OS — CID 109485068

IUPAC2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCC(=O)N2CCN(c3ccccc3)CC2)CCS1.I
InChIInChI=1S/C20H31N5OS.HI/c1-3-18-16-25(13-14-27-18)20(21-2)22-15-19(26)24-11-9-23(10-12-24)17-7-5-4-6-8-17;/h4-8,18H,3,9-16H2,1-2H3,(H,21,22);1H
InChIKeyIVCOIFICRODGFR-UHFFFAOYSA-N
MW517.48 g/mol
LogP2.36
Rot. Bonds4

About 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485068) has the molecular formula C20H32IN5OS and a molecular weight of 517.48 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485068
Molecular FormulaC20H32IN5OS
Molecular Weight517.48 g/mol
Exact Mass517.14
IUPAC Name2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCC(=O)N2CCN(c3ccccc3)CC2)CCS1.I
InChIInChI=1S/C20H31N5OS.HI/c1-3-18-16-25(13-14-27-18)20(21-2)22-15-19(26)24-11-9-23(10-12-24)17-7-5-4-6-8-17;/h4-8,18H,3,9-16H2,1-2H3,(H,21,22);1H
InChIKeyIVCOIFICRODGFR-UHFFFAOYSA-N
XLogP2.36
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylacetamide;hydroiodide
CID 109484811
2-ethyl-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485894
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109485455
2-ethyl-N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485877
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
2-ethyl-N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486890
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156387
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898
N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485068) is 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCC(=O)N2CCN(c3ccccc3)CC2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is IVCOIFICRODGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS.HI/c1-3-18-16-25(13-14-27-18)20(21-2)22-15-19(26)24-11-9-23(10-12-24)17-7-5-4-6-8-17;/h4-8,18H,3,9-16H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 517.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).