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

C19H29N3O3S — CID 119153209

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

N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (PubChem CID 119153209) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
• PubChem CID: 119153209
• Molecular Formula: C19H29N3O3S
• Molecular Weight: 379.53 g/mol
• Exact Mass: 379.19
• IUPAC Name: N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
• SMILES: C/N=C(\NCC(O)c1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1
• InChI: InChI=1S/C19H29N3O3S/c1-20-18(21-14-17(23)16-8-4-2-5-9-16)22-12-13-26(24,25)19(15-22)10-6-3-7-11-19/h2,4-5,8-9,17,23H,3,6-7,10-15H2,1H3,(H,20,21)
• InChIKey: WBUZEOANHYGXQK-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.53
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?

The IUPAC name of N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide (CID 119153209) is N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide.

What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?

The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is C/N=C(\NCC(O)c1ccccc1)N1CCS(=O)(=O)C2(CCCCC2)C1.

What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?

The InChIKey is WBUZEOANHYGXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-20-18(21-14-17(23)16-8-4-2-5-9-16)22-12-13-26(24,25)19(15-22)10-6-3-7-11-19/h2,4-5,8-9,17,23H,3,6-7,10-15H2,1H3,(H,20,21).

What are the key properties of N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide?

N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide has a molecular weight of 379.53 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-phenylethyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide is sourced from PubChem (CID 119153209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).