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

C17H28N4O2S — CID 119155657

IUPACN'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCc1cccn1C)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C17H28N4O2S/c1-18-16(19-13-15-7-6-10-20(15)2)21-11-12-24(22,23)17(14-21)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11-14H2,1-2H3,(H,18,19)
InChIKeyICKVINAJDLHAAF-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.53
Rot. Bonds2

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

N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (PubChem CID 119155657) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
PubChem CID119155657
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCc1cccn1C)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C17H28N4O2S/c1-18-16(19-13-15-7-6-10-20(15)2)21-11-12-24(22,23)17(14-21)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11-14H2,1-2H3,(H,18,19)
InChIKeyICKVINAJDLHAAF-UHFFFAOYSA-N
XLogP1.53
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.53
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'-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-[(1-hydroxycyclohexyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153151
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153237
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'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119154761
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 119155019
N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119163023
4-cyclopropyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119155428
4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
CID 122020140
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119157608
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119154691

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (CID 119155657) is N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is C/N=C(\NCc1cccn1C)N1CCS(=O)(=O)C2(CCCCC2)C1.
What is the InChIKey of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The InChIKey is ICKVINAJDLHAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-18-16(19-13-15-7-6-10-20(15)2)21-11-12-24(22,23)17(14-21)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11-14H2,1-2H3,(H,18,19).
What are the key properties of N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide has a molecular weight of 352.50 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is sourced from PubChem (CID 119155657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).