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

C18H33N3O3S — CID 119154660

IUPACN'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCCC1CCOCC1)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C18H33N3O3S/c1-19-17(20-10-5-16-6-12-24-13-7-16)21-11-14-25(22,23)18(15-21)8-3-2-4-9-18/h16H,2-15H2,1H3,(H,19,20)
InChIKeyPEAYDYFRCPOKCA-UHFFFAOYSA-N
MW371.55 g/mol
LogP1.81
Rot. Bonds3

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

N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (PubChem CID 119154660) has the molecular formula C18H33N3O3S and a molecular weight of 371.55 g/mol. Its IUPAC name is N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
PubChem CID119154660
Molecular FormulaC18H33N3O3S
Molecular Weight371.55 g/mol
Exact Mass371.22
IUPAC NameN'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCCC1CCOCC1)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C18H33N3O3S/c1-19-17(20-10-5-16-6-12-24-13-7-16)21-11-14-25(22,23)18(15-21)8-3-2-4-9-18/h16H,2-15H2,1H3,(H,19,20)
InChIKeyPEAYDYFRCPOKCA-UHFFFAOYSA-N
XLogP1.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 51.81
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'}

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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-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119159205
2-amino-1-(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-2-(oxan-4-yl)ethanone
CID 120796476
N'-methyl-N-(oxolan-3-ylmethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 119145377
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
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
3-(2,5-dihydropyrrol-1-yl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119154284
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155741
1-amino-N-[2-(oxan-4-yl)ethyl]cyclohexane-1-carboxamide
CID 119290205

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (CID 119154660) is N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is C/N=C(\NCCC1CCOCC1)N1CCS(=O)(=O)C2(CCCCC2)C1.
What is the InChIKey of N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The InChIKey is PEAYDYFRCPOKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3S/c1-19-17(20-10-5-16-6-12-24-13-7-16)21-11-14-25(22,23)18(15-21)8-3-2-4-9-18/h16H,2-15H2,1H3,(H,19,20).
What are the key properties of N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide has a molecular weight of 371.55 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is sourced from PubChem (CID 119154660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).