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

C13H11FN2O3S — CID 102689735

IUPAC4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2C(=O)C3CCC(O3)C2=O)c(F)c1
InChIInChI=1S/C13H11FN2O3S/c14-7-5-6(11(15)20)1-2-8(7)16-12(17)9-3-4-10(19-9)13(16)18/h1-2,5,9-10H,3-4H2,(H2,15,20)
InChIKeyWLQUYQNLVQAGGJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.88
Rot. Bonds2

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

4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide (PubChem CID 102689735) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide
PubChem CID102689735
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2C(=O)C3CCC(O3)C2=O)c(F)c1
InChIInChI=1S/C13H11FN2O3S/c14-7-5-6(11(15)20)1-2-8(7)16-12(17)9-3-4-10(19-9)13(16)18/h1-2,5,9-10H,3-4H2,(H2,15,20)
InChIKeyWLQUYQNLVQAGGJ-UHFFFAOYSA-N
XLogP0.88
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.88
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 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide with MolForge

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Related Compounds

3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
CID 66085779
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 43657710
3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 63605922
4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 62123242
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510
3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide
CID 79921407
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 55076130
methyl 4-(4-carbamothioyl-2-fluorophenyl)morpholine-2-carboxylate
CID 115534891

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide (CID 102689735) is 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(N2C(=O)C3CCC(O3)C2=O)c(F)c1.
What is the InChIKey of 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is WLQUYQNLVQAGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-7-5-6(11(15)20)1-2-8(7)16-12(17)9-3-4-10(19-9)13(16)18/h1-2,5,9-10H,3-4H2,(H2,15,20).
What are the key properties of 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide?
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 294.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 102689735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).