N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide

C20H39IN4O2S — CID 119155736

IUPACN'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN(C)C1CCCC1)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C20H38N4O2S.HI/c1-3-21-19(22-13-14-23(2)18-9-5-6-10-18)24-15-16-27(25,26)20(17-24)11-7-4-8-12-20;/h18H,3-17H2,1-2H3,(H,21,22);1H
InChIKeyRVHLUMCAYZUFKY-UHFFFAOYSA-N
MW526.53 g/mol
LogP2.88
Rot. Bonds5

About N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide

N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (PubChem CID 119155736) has the molecular formula C20H39IN4O2S and a molecular weight of 526.53 g/mol. Its IUPAC name is N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
PubChem CID119155736
Molecular FormulaC20H39IN4O2S
Molecular Weight526.53 g/mol
Exact Mass526.18
IUPAC NameN'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN(C)C1CCCC1)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C20H38N4O2S.HI/c1-3-21-19(22-13-14-23(2)18-9-5-6-10-18)24-15-16-27(25,26)20(17-24)11-7-4-8-12-20;/h18H,3-17H2,1-2H3,(H,21,22);1H
InChIKeyRVHLUMCAYZUFKY-UHFFFAOYSA-N
XLogP2.88
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 52.88
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

N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155741
5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 119163057
N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119159205
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744525
N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447682
methyl 1-[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254287
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119157608
N-[(1-hydroxycyclohexyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153151
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119154660
N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153169
N-ethyl-N'-(2-ethylsulfonylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744491

Frequently Asked Questions

What is the IUPAC name of N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (CID 119155736) is N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is CCN/C(=N\CCN(C)C1CCCC1)N1CCS(=O)(=O)C2(CCCCC2)C1.I.
What is the InChIKey of N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The InChIKey is RVHLUMCAYZUFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2S.HI/c1-3-21-19(22-13-14-23(2)18-9-5-6-10-18)24-15-16-27(25,26)20(17-24)11-7-4-8-12-20;/h18H,3-17H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide has a molecular weight of 526.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119155736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).