5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide

C15H9FN2O2S — CID 62316839

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(N2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C15H9FN2O2S/c16-12-6-5-8(7-11(12)13(17)21)18-14(19)9-3-1-2-4-10(9)15(18)20/h1-7H,(H2,17,21)
InChIKeyYLMRQRFJHBETFX-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.26
Rot. Bonds2

About 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide

5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide (PubChem CID 62316839) has the molecular formula C15H9FN2O2S and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
PubChem CID62316839
Molecular FormulaC15H9FN2O2S
Molecular Weight300.31 g/mol
Exact Mass300.04
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(N2C(=O)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C15H9FN2O2S/c16-12-6-5-8(7-11(12)13(17)21)18-14(19)9-3-1-2-4-10(9)15(18)20/h1-7H,(H2,17,21)
InChIKeyYLMRQRFJHBETFX-UHFFFAOYSA-N
XLogP2.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.26
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 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide (CID 62316839) is 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide is NC(=S)c1cc(N2C(=O)c3ccccc3C2=O)ccc1F.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide?
The InChIKey is YLMRQRFJHBETFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2S/c16-12-6-5-8(7-11(12)13(17)21)18-14(19)9-3-1-2-4-10(9)15(18)20/h1-7H,(H2,17,21).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide?
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide has a molecular weight of 300.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 62316839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).