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

C17H27IN4OS — CID 109485455

IUPACN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)c2ccccc2)CCS1.I
InChIInChI=1S/C17H26N4OS.HI/c1-3-15-13-21(11-12-23-15)17(18-2)20-10-9-19-16(22)14-7-5-4-6-8-14;/h4-8,15H,3,9-13H2,1-2H3,(H,18,20)(H,19,22);1H
InChIKeyFPUVDEHFZZGRSQ-UHFFFAOYSA-N
MW462.40 g/mol
LogP2.44
Rot. Bonds5

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

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 109485455) has the molecular formula C17H27IN4OS and a molecular weight of 462.40 g/mol. Its IUPAC name is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID109485455
Molecular FormulaC17H27IN4OS
Molecular Weight462.40 g/mol
Exact Mass462.10
IUPAC NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)c2ccccc2)CCS1.I
InChIInChI=1S/C17H26N4OS.HI/c1-3-15-13-21(11-12-23-15)17(18-2)20-10-9-19-16(22)14-7-5-4-6-8-14;/h4-8,15H,3,9-13H2,1-2H3,(H,18,20)(H,19,22);1H
InChIKeyFPUVDEHFZZGRSQ-UHFFFAOYSA-N
XLogP2.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.44
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]-3-methylbenzamide;hydroiodide
CID 109487245
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109485415
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
CID 109487246
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 109484811
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-ethyl-N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485068

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide (CID 109485455) is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide is CCC1CN(/C(=N/C)NCCNC(=O)c2ccccc2)CCS1.I.
What is the InChIKey of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is FPUVDEHFZZGRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.HI/c1-3-15-13-21(11-12-23-15)17(18-2)20-10-9-19-16(22)14-7-5-4-6-8-14;/h4-8,15H,3,9-13H2,1-2H3,(H,18,20)(H,19,22);1H.
What are the key properties of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 2.44, 5 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]benzamide;hydroiodide is sourced from PubChem (CID 109485455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).