2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide

C14H13FN2O2S — CID 103551880

IUPAC2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H13FN2O2S/c15-9-2-1-3-10(11(9)12(16)20)17-13(18)7-4-5-8(6-7)14(17)19/h1-3,7-8H,4-6H2,(H2,16,20)
InChIKeyCEEXQTRRISRNFG-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.75
Rot. Bonds2

About 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide (PubChem CID 103551880) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide
PubChem CID103551880
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H13FN2O2S/c15-9-2-1-3-10(11(9)12(16)20)17-13(18)7-4-5-8(6-7)14(17)19/h1-3,7-8H,4-6H2,(H2,16,20)
InChIKeyCEEXQTRRISRNFG-UHFFFAOYSA-N
XLogP1.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.75
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-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide (CID 103551880) is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide?
The InChIKey is CEEXQTRRISRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c15-9-2-1-3-10(11(9)12(16)20)17-13(18)7-4-5-8(6-7)14(17)19/h1-3,7-8H,4-6H2,(H2,16,20).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide?
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide has a molecular weight of 292.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 103551880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).