2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide

C12H9FN2O2S — CID 60790611

IUPAC2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C12H9FN2O2S/c13-7-2-1-3-8(9(7)10(14)18)15-11(16)5-4-6(5)12(15)17/h1-3,5-6H,4H2,(H2,14,18)
InChIKeyUHYVXUMMEXSCGT-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.97
Rot. Bonds2

About 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide

2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide (PubChem CID 60790611) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
PubChem CID60790611
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C12H9FN2O2S/c13-7-2-1-3-8(9(7)10(14)18)15-11(16)5-4-6(5)12(15)17/h1-3,5-6H,4H2,(H2,14,18)
InChIKeyUHYVXUMMEXSCGT-UHFFFAOYSA-N
XLogP0.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.97
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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Related Compounds

2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 54904939
2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
CID 43581062
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-6-methylbenzenecarbothioamide
CID 107799176
2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593344
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide
CID 62317367
2-fluoro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 79516134
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
CID 104958779
2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
2-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide
CID 107410492
2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 79519577

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide (CID 60790611) is 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1N1C(=O)C2CC2C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide?
The InChIKey is UHYVXUMMEXSCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-7-2-1-3-8(9(7)10(14)18)15-11(16)5-4-6(5)12(15)17/h1-3,5-6H,4H2,(H2,14,18).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide?
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide has a molecular weight of 264.28 g/mol, XLogP of 0.97, 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[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 60790611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).