3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione

C13H12FN3O2S — CID 103592373

IUPAC3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCC(=O)NC1=O
InChIInChI=1S/C13H12FN3O2S/c1-6-4-10-8(5-7(6)14)15-13(20)17(10)9-2-3-11(18)16-12(9)19/h4-5,9H,2-3H2,1H3,(H,15,20)(H,16,18,19)
InChIKeySIXYGJHXQJGZIH-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.12
Rot. Bonds1

About 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione

3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione (PubChem CID 103592373) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione
PubChem CID103592373
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCC(=O)NC1=O
InChIInChI=1S/C13H12FN3O2S/c1-6-4-10-8(5-7(6)14)15-13(20)17(10)9-2-3-11(18)16-12(9)19/h4-5,9H,2-3H2,1H3,(H,15,20)(H,16,18,19)
InChIKeySIXYGJHXQJGZIH-UHFFFAOYSA-N
XLogP2.12
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
CID 103592252
5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
CID 103592338
3-(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-2,6-dione
CID 81138605
3-(2,4-dimethylcyclohexyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592327
6-fluoro-5-methyl-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 103592088
3-(2-bicyclo[2.2.1]heptanyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592339
6-fluoro-5-methyl-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 59850210
3-(1,1-dideuterio-6-fluoro-5-methyl-3-oxoisoindol-2-yl)piperidine-2,6-dione
CID 164846453
3-(6-amino-2-oxo-3H-benzimidazol-1-yl)piperidine-2,6-dione
CID 110491555
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
3-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpiperidine-2,6-dione
CID 66081342
6-fluoro-5-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 103592383

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione (CID 103592373) is 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione is Cc1cc2c(cc1F)[nH]c(=S)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione?
The InChIKey is SIXYGJHXQJGZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-6-4-10-8(5-7(6)14)15-13(20)17(10)9-2-3-11(18)16-12(9)19/h4-5,9H,2-3H2,1H3,(H,15,20)(H,16,18,19).
What are the key properties of 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione?
3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione has a molecular weight of 293.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 103592373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).