N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C16H32IN3OS — CID 109484677

IUPACN-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCOC2CCCC2)CCS1.I
InChIInChI=1S/C16H31N3OS.HI/c1-3-15-13-19(10-12-21-15)16(17-2)18-9-6-11-20-14-7-4-5-8-14;/h14-15H,3-13H2,1-2H3,(H,17,18);1H
InChIKeyZXQLISNACOSYAL-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.36
Rot. Bonds6

About N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109484677) has the molecular formula C16H32IN3OS and a molecular weight of 441.42 g/mol. Its IUPAC name is N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109484677
Molecular FormulaC16H32IN3OS
Molecular Weight441.42 g/mol
Exact Mass441.13
IUPAC NameN-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCCOC2CCCC2)CCS1.I
InChIInChI=1S/C16H31N3OS.HI/c1-3-15-13-19(10-12-21-15)16(17-2)18-9-6-11-20-14-7-4-5-8-14;/h14-15H,3-13H2,1-2H3,(H,17,18);1H
InChIKeyZXQLISNACOSYAL-UHFFFAOYSA-N
XLogP3.36
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
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

2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487101
2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109487184
2-ethyl-N-[3-(furan-2-ylmethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485937
2-ethyl-N'-methyl-N-(2-phenoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109485883
ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
CID 109486926
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486327
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
2-ethyl-N-[2-(1-ethylpiperidin-4-yl)ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486969

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109484677) is N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCCOC2CCCC2)CCS1.I.
What is the InChIKey of N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is ZXQLISNACOSYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS.HI/c1-3-15-13-19(10-12-21-15)16(17-2)18-9-6-11-20-14-7-4-5-8-14;/h14-15H,3-13H2,1-2H3,(H,17,18);1H.
What are the key properties of N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 441.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109484677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).