2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide

C15H16N2O2S — CID 103551897

IUPAC2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(N2C(=O)C3CCC(C3)C2=O)cc1
InChIInChI=1S/C15H16N2O2S/c16-13(20)7-9-1-5-12(6-2-9)17-14(18)10-3-4-11(8-10)15(17)19/h1-2,5-6,10-11H,3-4,7-8H2,(H2,16,20)
InChIKeyQSNDMDOLPGJUKA-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.80
Rot. Bonds3

About 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide

2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide (PubChem CID 103551897) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide
PubChem CID103551897
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(N2C(=O)C3CCC(C3)C2=O)cc1
InChIInChI=1S/C15H16N2O2S/c16-13(20)7-9-1-5-12(6-2-9)17-14(18)10-3-4-11(8-10)15(17)19/h1-2,5-6,10-11H,3-4,7-8H2,(H2,16,20)
InChIKeyQSNDMDOLPGJUKA-UHFFFAOYSA-N
XLogP1.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide (CID 103551897) is 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide is NC(=S)Cc1ccc(N2C(=O)C3CCC(C3)C2=O)cc1.
What is the InChIKey of 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide?
The InChIKey is QSNDMDOLPGJUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c16-13(20)7-9-1-5-12(6-2-9)17-14(18)10-3-4-11(8-10)15(17)19/h1-2,5-6,10-11H,3-4,7-8H2,(H2,16,20).
What are the key properties of 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide?
2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide has a molecular weight of 288.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide is sourced from PubChem (CID 103551897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).