5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide

C12H9FN2O2S — CID 62317367

IUPAC5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(N2C(=O)C3CC3C2=O)ccc1F
InChIInChI=1S/C12H9FN2O2S/c13-9-2-1-5(3-8(9)10(14)18)15-11(16)6-4-7(6)12(15)17/h1-3,6-7H,4H2,(H2,14,18)
InChIKeyVSEWJLKINDBEKS-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.97
Rot. Bonds2

About 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide

5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide (PubChem CID 62317367) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide
PubChem CID62317367
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(N2C(=O)C3CC3C2=O)ccc1F
InChIInChI=1S/C12H9FN2O2S/c13-9-2-1-5(3-8(9)10(14)18)15-11(16)6-4-7(6)12(15)17/h1-3,6-7H,4H2,(H2,14,18)
InChIKeyVSEWJLKINDBEKS-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-5-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 114392327
5-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2-fluorobenzenecarbothioamide
CID 62932417
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
CID 60790611
3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781081
2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
CID 60792991
3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60885794
3-(4-amino-3-chlorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 82864829
3-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3739005
2-fluoro-5-hydroxybenzenecarbothioamide
CID 91875255
2-fluoro-5-[4-(3-hydroxyphenyl)-2,5-dioxoimidazolidin-1-yl]benzamide
CID 167914870
2-[3-(aminomethyl)-4-fluorophenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979209

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide (CID 62317367) is 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide is NC(=S)c1cc(N2C(=O)C3CC3C2=O)ccc1F.
What is the InChIKey of 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide?
The InChIKey is VSEWJLKINDBEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c13-9-2-1-5(3-8(9)10(14)18)15-11(16)6-4-7(6)12(15)17/h1-3,6-7H,4H2,(H2,14,18).
What are the key properties of 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide?
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-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 5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 62317367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).