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

C21H32IN3O2S — CID 119163023

IUPACN-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESC/N=C(\NC1CC1Cc1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C21H31N3O2S.HI/c1-22-20(23-19-15-18(19)14-17-8-4-2-5-9-17)24-12-13-27(25,26)21(16-24)10-6-3-7-11-21;/h2,4-5,8-9,18-19H,3,6-7,10-16H2,1H3,(H,22,23);1H
InChIKeyXVOUUFAEJWPEIN-UHFFFAOYSA-N
MW517.48 g/mol
LogP3.24
Rot. Bonds3

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

N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (PubChem CID 119163023) has the molecular formula C21H32IN3O2S and a molecular weight of 517.48 g/mol. Its IUPAC name is N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
PubChem CID119163023
Molecular FormulaC21H32IN3O2S
Molecular Weight517.48 g/mol
Exact Mass517.13
IUPAC NameN-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
SMILESC/N=C(\NC1CC1Cc1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1.I
InChIInChI=1S/C21H31N3O2S.HI/c1-22-20(23-19-15-18(19)14-17-8-4-2-5-9-17)24-12-13-27(25,26)21(16-24)10-6-3-7-11-21;/h2,4-5,8-9,18-19H,3,6-7,10-16H2,1H3,(H,22,23);1H
InChIKeyXVOUUFAEJWPEIN-UHFFFAOYSA-N
XLogP3.24
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 53.24
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-(2-benzylcyclopropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138382
N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153209
N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153169
N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 119161477
N-(2-benzylcyclopropyl)-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162459
N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119161308
N-(2-benzylcyclopropyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119162483
N-(2-benzylcyclopropyl)-3-(2,5-dihydropyrrol-1-yl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119162491
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155657
N-(2-benzylcyclopropyl)-3-(2,5-dihydropyrrol-1-yl)-N'-methylpyrrolidine-1-carboximidamide
CID 119162492
N-[(1-hydroxycyclohexyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153151
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119157608

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The IUPAC name of N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide (CID 119163023) is N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is C/N=C(\NC1CC1Cc1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1.I.
What is the InChIKey of N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
The InChIKey is XVOUUFAEJWPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S.HI/c1-22-20(23-19-15-18(19)14-17-8-4-2-5-9-17)24-12-13-27(25,26)21(16-24)10-6-3-7-11-21;/h2,4-5,8-9,18-19H,3,6-7,10-16H2,1H3,(H,22,23);1H.
What are the key properties of N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide?
N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide has a molecular weight of 517.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide is sourced from PubChem (CID 119163023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).