3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

C14H15FN2O2S — CID 107115896

IUPAC3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CC(=O)N(Cc2cccc(C(N)=S)c2F)C1=O
InChIInChI=1S/C14H15FN2O2S/c1-14(2)6-10(18)17(13(14)19)7-8-4-3-5-9(11(8)15)12(16)20/h3-5H,6-7H2,1-2H3,(H2,16,20)
InChIKeyGGWDDPPSQAEIRF-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.75
Rot. Bonds3

About 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115896) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115896
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CC(=O)N(Cc2cccc(C(N)=S)c2F)C1=O
InChIInChI=1S/C14H15FN2O2S/c1-14(2)6-10(18)17(13(14)19)7-8-4-3-5-9(11(8)15)12(16)20/h3-5H,6-7H2,1-2H3,(H2,16,20)
InChIKeyGGWDDPPSQAEIRF-UHFFFAOYSA-N
XLogP1.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.75
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

1-[(3-amino-2-fluorophenyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107347713
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
1-[(2-chlorophenyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 117060733
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575
3-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115776
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
3-[(3,3-dimethylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115386
2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide
CID 107468678

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115896) is 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is CC1(C)CC(=O)N(Cc2cccc(C(N)=S)c2F)C1=O.
What is the InChIKey of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is GGWDDPPSQAEIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-14(2)6-10(18)17(13(14)19)7-8-4-3-5-9(11(8)15)12(16)20/h3-5H,6-7H2,1-2H3,(H2,16,20).
What are the key properties of 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 294.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).