N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide

C14H28IN3O2S — CID 111144109

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCCC(C)C1.I
InChIInChI=1S/C14H27N3O2S.HI/c1-3-15-14(17-7-4-5-12(2)10-17)16-9-13-6-8-20(18,19)11-13;/h12-13H,3-11H2,1-2H3,(H,15,16);1H
InChIKeyQYKAIXJITCQJHL-UHFFFAOYSA-N
MW429.37 g/mol
LogP1.74
Rot. Bonds3

About N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111144109) has the molecular formula C14H28IN3O2S and a molecular weight of 429.37 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111144109
Molecular FormulaC14H28IN3O2S
Molecular Weight429.37 g/mol
Exact Mass429.09
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N1CCCC(C)C1.I
InChIInChI=1S/C14H27N3O2S.HI/c1-3-15-14(17-7-4-5-12(2)10-17)16-9-13-6-8-20(18,19)11-13;/h12-13H,3-11H2,1-2H3,(H,15,16);1H
InChIKeyQYKAIXJITCQJHL-UHFFFAOYSA-N
XLogP1.74
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
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'-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130079
N'-(cyclopropylmethyl)-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144379
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119132417
N'-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 119130205
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111145458
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731973
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165048
N-ethyl-3-methyl-N'-prop-2-ynylpiperidine-1-carboximidamide;hydroiodide
CID 111144659
4-(2-chlorophenyl)-N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111177360
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144259
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144487
N'-(cyclopropylmethyl)-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153504

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111144109) is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCS(=O)(=O)C1)N1CCCC(C)C1.I.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is QYKAIXJITCQJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S.HI/c1-3-15-14(17-7-4-5-12(2)10-17)16-9-13-6-8-20(18,19)11-13;/h12-13H,3-11H2,1-2H3,(H,15,16);1H.
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 429.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).