2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide

C11H11FN2OS — CID 43581062

IUPAC2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCCC1=O
InChIInChI=1S/C11H11FN2OS/c12-7-3-1-4-8(10(7)11(13)16)14-6-2-5-9(14)15/h1,3-4H,2,5-6H2,(H2,13,16)
InChIKeyAOLKXNWDZHJZFJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.59
Rot. Bonds2

About 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide

2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 43581062) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
PubChem CID43581062
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1N1CCCC1=O
InChIInChI=1S/C11H11FN2OS/c12-7-3-1-4-8(10(7)11(13)16)14-6-2-5-9(14)15/h1,3-4H,2,5-6H2,(H2,13,16)
InChIKeyAOLKXNWDZHJZFJ-UHFFFAOYSA-N
XLogP1.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-difluorophenyl)azepan-2-one
CID 141144880
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzenecarbothioamide
CID 79516301
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-fluorobenzenecarbothioamide
CID 43581061
2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 79519577
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
CID 60790611
2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 54904939
2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
CID 22252981
2-fluoro-6-(5-oxo-1H-1,2,4-triazol-4-yl)benzenecarbothioamide
CID 107410492
2-fluoro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 79516134
1-(3-bromo-2-fluorophenyl)pyrrolidin-2-one
CID 67155260
1-(2-hydroxyphenyl)pyrrolidin-2-one
CID 695303
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide (CID 43581062) is 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide is NC(=S)c1c(F)cccc1N1CCCC1=O.
What is the InChIKey of 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is AOLKXNWDZHJZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c12-7-3-1-4-8(10(7)11(13)16)14-6-2-5-9(14)15/h1,3-4H,2,5-6H2,(H2,13,16).
What are the key properties of 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide?
2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 238.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 43581062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).