3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one

C12H12FN3OS — CID 114165269

IUPAC3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(n2c(=S)[nH]c3ccc(F)cc32)C1=O
InChIInChI=1S/C12H12FN3OS/c1-15-5-4-9(11(15)17)16-10-6-7(13)2-3-8(10)14-12(16)18/h2-3,6,9H,4-5H2,1H3,(H,14,18)
InChIKeyCWBREBJGOWKXRK-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.24
Rot. Bonds1

About 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one

3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one (PubChem CID 114165269) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
PubChem CID114165269
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
SMILESCN1CCC(n2c(=S)[nH]c3ccc(F)cc32)C1=O
InChIInChI=1S/C12H12FN3OS/c1-15-5-4-9(11(15)17)16-10-6-7(13)2-3-8(10)14-12(16)18/h2-3,6,9H,4-5H2,1H3,(H,14,18)
InChIKeyCWBREBJGOWKXRK-UHFFFAOYSA-N
XLogP2.24
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one (CID 114165269) is 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one is CN1CCC(n2c(=S)[nH]c3ccc(F)cc32)C1=O.
What is the InChIKey of 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
The InChIKey is CWBREBJGOWKXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-15-5-4-9(11(15)17)16-10-6-7(13)2-3-8(10)14-12(16)18/h2-3,6,9H,4-5H2,1H3,(H,14,18).
What are the key properties of 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one?
3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one has a molecular weight of 265.31 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 114165269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).