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

C18H33N3O3S — CID 119155741

IUPACN-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESCCN/C(=N\CC1CCCC1O)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C18H33N3O3S/c1-2-19-17(20-13-15-7-6-8-16(15)22)21-11-12-25(23,24)18(14-21)9-4-3-5-10-18/h15-16,22H,2-14H2,1H3,(H,19,20)
InChIKeyZTKFCIQZNMRQTM-UHFFFAOYSA-N
MW371.55 g/mol
LogP1.55
Rot. Bonds3

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

N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (PubChem CID 119155741) has the molecular formula C18H33N3O3S and a molecular weight of 371.55 g/mol. Its IUPAC name is N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
PubChem CID119155741
Molecular FormulaC18H33N3O3S
Molecular Weight371.55 g/mol
Exact Mass371.22
IUPAC NameN-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
SMILESCCN/C(=N\CC1CCCC1O)N1CCS(=O)(=O)C2(CCCCC2)C1
InChIInChI=1S/C18H33N3O3S/c1-2-19-17(20-13-15-7-6-8-16(15)22)21-11-12-25(23,24)18(14-21)9-4-3-5-10-18/h15-16,22H,2-14H2,1H3,(H,19,20)
InChIKeyZTKFCIQZNMRQTM-UHFFFAOYSA-N
XLogP1.55
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 51.55
H-Bond Donors ≤ 52
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'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119155736
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111545642
4-cyclopropyl-N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119155547
5-[[[(1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 119163057
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
N-[(1-ethylpiperidin-2-yl)methyl]-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119159205
N'-methyl-N-[2-(oxan-4-yl)ethyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119154660
N'-methyl-1,1-dioxo-N-(3-phenylprop-2-ynyl)-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119153169
4-acetyl-N-ethyl-N'-[(2-methylcyclohexyl)methyl]piperazine-1-carboximidamide
CID 110962483
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The IUPAC name of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (CID 119155741) is N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is CCN/C(=N\CC1CCCC1O)N1CCS(=O)(=O)C2(CCCCC2)C1.
What is the InChIKey of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
The InChIKey is ZTKFCIQZNMRQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3S/c1-2-19-17(20-13-15-7-6-8-16(15)22)21-11-12-25(23,24)18(14-21)9-4-3-5-10-18/h15-16,22H,2-14H2,1H3,(H,19,20).
What are the key properties of N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?
N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide has a molecular weight of 371.55 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(2-hydroxycyclopentyl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is sourced from PubChem (CID 119155741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).