N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide

C19H29N3O4S — CID 119153237

IUPACN-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCc1ccc(OC)c(O)c1)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C19H29N3O4S/c1-20-18(21-13-15-6-7-17(26-2)16(23)12-15)22-10-11-27(24,25)19(14-22)8-4-3-5-9-19/h6-7,12,23H,3-5,8-11,13-14H2,1-2H3,(H,20,21)
InChIKeyUYRCENJFSQXWHZ-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.91
Rot. Bonds3

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

N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (PubChem CID 119153237) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.

Molecular Properties

Compound NameN-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
PubChem CID119153237
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESC/N=C(\NCc1ccc(OC)c(O)c1)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C19H29N3O4S/c1-20-18(21-13-15-6-7-17(26-2)16(23)12-15)22-10-11-27(24,25)19(14-22)8-4-3-5-9-19/h6-7,12,23H,3-5,8-11,13-14H2,1-2H3,(H,20,21)
InChIKeyUYRCENJFSQXWHZ-UHFFFAOYSA-N
XLogP1.91
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155657
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
methyl 5-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111733262
N-[(1-hydroxycyclohexyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153151
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
4-[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carbonyl)amino]methyl]benzoic acid
CID 122020140
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-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119153219
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
N-[(1-acetylpiperidin-4-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119157608
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956533

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (CID 119153237) is N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.
What is the SMILES notation for N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The canonical SMILES for N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is C/N=C(\NCc1ccc(OC)c(O)c1)N1CCS(=O)(=O)C2(CCCCC2)C1.
What is the InChIKey of N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The InChIKey is UYRCENJFSQXWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-20-18(21-13-15-6-7-17(26-2)16(23)12-15)22-10-11-27(24,25)19(14-22)8-4-3-5-9-19/h6-7,12,23H,3-5,8-11,13-14H2,1-2H3,(H,20,21).
What are the key properties of N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide has a molecular weight of 395.53 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-4-methoxyphenyl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is sourced from PubChem (CID 119153237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).