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

C19H37IN4O2S — CID 119159205

IUPACN-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESCCN1CCCCC1CN/C(=N\C)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C19H36N4O2S.HI/c1-3-22-12-8-5-9-17(22)15-21-18(20-2)23-13-14-26(24,25)19(16-23)10-6-4-7-11-19;/h17H,3-16H2,1-2H3,(H,20,21);1H
InChIKeyRXMLISYIBJDOKI-UHFFFAOYSA-N
MW512.50 g/mol
LogP2.49
Rot. Bonds3

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

N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (PubChem CID 119159205) has the molecular formula C19H37IN4O2S and a molecular weight of 512.50 g/mol. Its IUPAC name is N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
PubChem CID119159205
Molecular FormulaC19H37IN4O2S
Molecular Weight512.50 g/mol
Exact Mass512.17
IUPAC NameN-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESCCN1CCCCC1CN/C(=N\C)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C19H36N4O2S.HI/c1-3-22-12-8-5-9-17(22)15-21-18(20-2)23-13-14-26(24,25)19(16-23)10-6-4-7-11-19;/h17H,3-16H2,1-2H3,(H,20,21);1H
InChIKeyRXMLISYIBJDOKI-UHFFFAOYSA-N
XLogP2.49
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 52.49
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-[(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
N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119154660
N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119155736
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155741
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119163023
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119160999
N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428016
N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153169
N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153209
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155657

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (CID 119159205) is N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is CCN1CCCCC1CN/C(=N\C)N1CCS(=O)(=O)C2(CCCCC2)C1.I.
What is the InChIKey of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The InChIKey is RXMLISYIBJDOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2S.HI/c1-3-22-12-8-5-9-17(22)15-21-18(20-2)23-13-14-26(24,25)19(16-23)10-6-4-7-11-19;/h17H,3-16H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide has a molecular weight of 512.50 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119159205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).