2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide

C8H12N2OS — CID 130816277

IUPAC2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide
SMILESNC(=S)CN1C(=O)C2CCC1C2
InChIInChI=1S/C8H12N2OS/c9-7(12)4-10-6-2-1-5(3-6)8(10)11/h5-6H,1-4H2,(H2,9,12)
InChIKeyWIRCDHZHKQIEJG-UHFFFAOYSA-N
MW184.26 g/mol
LogP0.28
Rot. Bonds2

About 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide

2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide (PubChem CID 130816277) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide
PubChem CID130816277
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide
SMILESNC(=S)CN1C(=O)C2CCC1C2
InChIInChI=1S/C8H12N2OS/c9-7(12)4-10-6-2-1-5(3-6)8(10)11/h5-6H,1-4H2,(H2,9,12)
InChIKeyWIRCDHZHKQIEJG-UHFFFAOYSA-N
XLogP0.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide?
The IUPAC name of 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide (CID 130816277) is 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide.
What is the SMILES notation for 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide?
The canonical SMILES for 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide is NC(=S)CN1C(=O)C2CCC1C2.
What is the InChIKey of 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide?
The InChIKey is WIRCDHZHKQIEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c9-7(12)4-10-6-2-1-5(3-6)8(10)11/h5-6H,1-4H2,(H2,9,12).
What are the key properties of 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide?
2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide has a molecular weight of 184.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-azabicyclo[2.2.1]heptan-2-yl)ethanethioamide is sourced from PubChem (CID 130816277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).