2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide

C15H16N2O3S — CID 64836673

IUPAC2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
SMILESCC1(C)C2C(=O)N(c3ccccc3OCC(N)=S)C(=O)C21
InChIInChI=1S/C15H16N2O3S/c1-15(2)11-12(15)14(19)17(13(11)18)8-5-3-4-6-9(8)20-7-10(16)21/h3-6,11-12H,7H2,1-2H3,(H2,16,21)
InChIKeyNPQBXSUEXKBXLO-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.50
Rot. Bonds4

About 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide

2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide (PubChem CID 64836673) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
PubChem CID64836673
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
SMILESCC1(C)C2C(=O)N(c3ccccc3OCC(N)=S)C(=O)C21
InChIInChI=1S/C15H16N2O3S/c1-15(2)11-12(15)14(19)17(13(11)18)8-5-3-4-6-9(8)20-7-10(16)21/h3-6,11-12H,7H2,1-2H3,(H2,16,21)
InChIKeyNPQBXSUEXKBXLO-UHFFFAOYSA-N
XLogP1.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
The IUPAC name of 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide (CID 64836673) is 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
The canonical SMILES for 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide is CC1(C)C2C(=O)N(c3ccccc3OCC(N)=S)C(=O)C21.
What is the InChIKey of 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
The InChIKey is NPQBXSUEXKBXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-15(2)11-12(15)14(19)17(13(11)18)8-5-3-4-6-9(8)20-7-10(16)21/h3-6,11-12H,7H2,1-2H3,(H2,16,21).
What are the key properties of 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide?
2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide has a molecular weight of 304.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide is sourced from PubChem (CID 64836673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).