N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C16H26IN5OS — CID 109485415

IUPACN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)c2cccnc2)CCS1.I
InChIInChI=1S/C16H25N5OS.HI/c1-3-14-12-21(9-10-23-14)16(17-2)20-8-7-19-15(22)13-5-4-6-18-11-13;/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,17,20)(H,19,22);1H
InChIKeyKTPPGBHKCOGGHO-UHFFFAOYSA-N
MW463.39 g/mol
LogP1.83
Rot. Bonds5

About N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 109485415) has the molecular formula C16H26IN5OS and a molecular weight of 463.39 g/mol. Its IUPAC name is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID109485415
Molecular FormulaC16H26IN5OS
Molecular Weight463.39 g/mol
Exact Mass463.09
IUPAC NameN-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCNC(=O)c2cccnc2)CCS1.I
InChIInChI=1S/C16H25N5OS.HI/c1-3-14-12-21(9-10-23-14)16(17-2)20-8-7-19-15(22)13-5-4-6-18-11-13;/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,17,20)(H,19,22);1H
InChIKeyKTPPGBHKCOGGHO-UHFFFAOYSA-N
XLogP1.83
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109487245
2-ethyl-N'-methyl-N-[2-(pyridin-3-ylsulfonylamino)ethyl]thiomorpholine-4-carboximidamide
CID 109486106
N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111146016
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
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109485082
2-ethyl-N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486754
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 109427802
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
N-[3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 109484903

Frequently Asked Questions

What is the IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 109485415) is N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCC1CN(/C(=N/C)NCCNC(=O)c2cccnc2)CCS1.I.
What is the InChIKey of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is KTPPGBHKCOGGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS.HI/c1-3-14-12-21(9-10-23-14)16(17-2)20-8-7-19-15(22)13-5-4-6-18-11-13;/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,17,20)(H,19,22);1H.
What are the key properties of N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 463.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 109485415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).