3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

C13H13FN2O2S — CID 107115822

IUPAC3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(CN2C(=O)CCCC2=O)c1F
InChIInChI=1S/C13H13FN2O2S/c14-12-8(3-1-4-9(12)13(15)19)7-16-10(17)5-2-6-11(16)18/h1,3-4H,2,5-7H2,(H2,15,19)
InChIKeyWISRVHKCTHXGES-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.50
Rot. Bonds3

About 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115822) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115822
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(CN2C(=O)CCCC2=O)c1F
InChIInChI=1S/C13H13FN2O2S/c14-12-8(3-1-4-9(12)13(15)19)7-16-10(17)5-2-6-11(16)18/h1,3-4H,2,5-7H2,(H2,15,19)
InChIKeyWISRVHKCTHXGES-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.50
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

3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115896
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115776
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575
2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 107115714
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386
1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 107115446
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116003

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115822) is 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cccc(CN2C(=O)CCCC2=O)c1F.
What is the InChIKey of 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is WISRVHKCTHXGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-12-8(3-1-4-9(12)13(15)19)7-16-10(17)5-2-6-11(16)18/h1,3-4H,2,5-7H2,(H2,15,19).
What are the key properties of 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 280.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).