N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide

C20H27N3O2S — CID 119153169

IUPACN'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCC#Cc1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C20H27N3O2S/c1-21-19(22-14-8-11-18-9-4-2-5-10-18)23-15-16-26(24,25)20(17-23)12-6-3-7-13-20/h2,4-5,9-10H,3,6-7,12-17H2,1H3,(H,21,22)
InChIKeySAMSDLGHAHPTLM-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.05
Rot. Bonds1

About N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide

N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (PubChem CID 119153169) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
PubChem CID119153169
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCC#Cc1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C20H27N3O2S/c1-21-19(22-14-8-11-18-9-4-2-5-10-18)23-15-16-26(24,25)20(17-23)12-6-3-7-13-20/h2,4-5,9-10H,3,6-7,12-17H2,1H3,(H,21,22)
InChIKeySAMSDLGHAHPTLM-UHFFFAOYSA-N
XLogP2.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.05
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(1-hydroxycyclohexyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153151
N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119163023
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153237
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-[(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-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119154660
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-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155741
N-(3-phenylprop-2-ynyl)-4-piperidin-1-ylpiperidine-1-carboxamide
CID 56814231

Frequently Asked Questions

What is the IUPAC name of N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The IUPAC name of N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (CID 119153169) is N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.
What is the SMILES notation for N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The canonical SMILES for N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is C/N=C(\NCC#Cc1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1.
What is the InChIKey of N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The InChIKey is SAMSDLGHAHPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-21-19(22-14-8-11-18-9-4-2-5-10-18)23-15-16-26(24,25)20(17-23)12-6-3-7-13-20/h2,4-5,9-10H,3,6-7,12-17H2,1H3,(H,21,22).
What are the key properties of N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide has a molecular weight of 373.52 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is sourced from PubChem (CID 119153169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).