2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide

C11H14N2O3S — CID 102689730

IUPAC2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide
SMILESNC(=S)C(C1CC1)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C11H14N2O3S/c12-9(17)8(5-1-2-5)13-10(14)6-3-4-7(16-6)11(13)15/h5-8H,1-4H2,(H2,12,17)
InChIKeyLYZDDFYTTZBNGN-UHFFFAOYSA-N
MW254.31 g/mol
LogP-0.03
Rot. Bonds3

About 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide

2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide (PubChem CID 102689730) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide
PubChem CID102689730
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide
SMILESNC(=S)C(C1CC1)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C11H14N2O3S/c12-9(17)8(5-1-2-5)13-10(14)6-3-4-7(16-6)11(13)15/h5-8H,1-4H2,(H2,12,17)
InChIKeyLYZDDFYTTZBNGN-UHFFFAOYSA-N
XLogP-0.03
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.03
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'}

Analyze 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide with MolForge

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Launch Full Analysis

Related Compounds

3-(1-hydroxy-3-methylbutan-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690137
5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
CID 102689263
3-but-3-yn-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690305
3-(5-hydroxypentan-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690138
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-methylpentanoic acid
CID 102689508
3-(1-piperidin-3-ylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689745
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
CID 102689522
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide
CID 102689735
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106226628
2-cyclopropyl-2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetic acid
CID 64835910
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472887

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide?
The IUPAC name of 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide (CID 102689730) is 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide.
What is the SMILES notation for 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide?
The canonical SMILES for 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide is NC(=S)C(C1CC1)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide?
The InChIKey is LYZDDFYTTZBNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c12-9(17)8(5-1-2-5)13-10(14)6-3-4-7(16-6)11(13)15/h5-8H,1-4H2,(H2,12,17).
What are the key properties of 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide?
2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide has a molecular weight of 254.31 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanethioamide is sourced from PubChem (CID 102689730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).