2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide

C12H11FN2O2S — CID 54904939

IUPAC2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CC(=O)N(c2cccc(F)c2C(N)=S)C1=O
InChIInChI=1S/C12H11FN2O2S/c1-6-5-9(16)15(12(6)17)8-4-2-3-7(13)10(8)11(14)18/h2-4,6H,5H2,1H3,(H2,14,18)
InChIKeyYHWPDBNVCIDJGE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.36
Rot. Bonds2

About 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide

2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 54904939) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
PubChem CID54904939
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CC(=O)N(c2cccc(F)c2C(N)=S)C1=O
InChIInChI=1S/C12H11FN2O2S/c1-6-5-9(16)15(12(6)17)8-4-2-3-7(13)10(8)11(14)18/h2-4,6H,5H2,1H3,(H2,14,18)
InChIKeyYHWPDBNVCIDJGE-UHFFFAOYSA-N
XLogP1.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.36
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 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (CID 54904939) is 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is CC1CC(=O)N(c2cccc(F)c2C(N)=S)C1=O.
What is the InChIKey of 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is YHWPDBNVCIDJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-6-5-9(16)15(12(6)17)8-4-2-3-7(13)10(8)11(14)18/h2-4,6H,5H2,1H3,(H2,14,18).
What are the key properties of 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 266.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 54904939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).