3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

C12H11F2N3OS — CID 62531859

IUPAC3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESO=C1NCCCC1n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H11F2N3OS/c13-6-3-4-7-10(9(6)14)17(12(19)16-7)8-2-1-5-15-11(8)18/h3-4,8H,1-2,5H2,(H,15,18)(H,16,19)
InChIKeySENAZROWUJDNQG-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.43
Rot. Bonds1

About 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one

3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (PubChem CID 62531859) has the molecular formula C12H11F2N3OS and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
PubChem CID62531859
Molecular FormulaC12H11F2N3OS
Molecular Weight283.30 g/mol
Exact Mass283.06
IUPAC Name3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
SMILESO=C1NCCCC1n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H11F2N3OS/c13-6-3-4-7-10(9(6)14)17(12(19)16-7)8-2-1-5-15-11(8)18/h3-4,8H,1-2,5H2,(H,15,18)(H,16,19)
InChIKeySENAZROWUJDNQG-UHFFFAOYSA-N
XLogP2.43
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
CID 115470047
3-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
CID 115551854
3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione
CID 62532538
3-(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
CID 103592252
4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride
CID 140763107
3-cyclopropyl-4,5-difluoro-1H-benzimidazol-2-one
CID 83415043
3-cycloheptyl-4,5-difluoro-1H-benzimidazol-2-one
CID 110491329
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 81040122
3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
CID 62093617
4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 64688627
4-(2-oxoazepan-3-yl)-1H-quinoxaline-2,3-dione
CID 175638269
2-[(3R)-2-oxopiperidin-3-yl]isoindole-1,3-dione
CID 1494048

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The IUPAC name of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one (CID 62531859) is 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one.
What is the SMILES notation for 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The canonical SMILES for 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is O=C1NCCCC1n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
The InChIKey is SENAZROWUJDNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3OS/c13-6-3-4-7-10(9(6)14)17(12(19)16-7)8-2-1-5-15-11(8)18/h3-4,8H,1-2,5H2,(H,15,18)(H,16,19).
What are the key properties of 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one?
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one has a molecular weight of 283.30 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one is sourced from PubChem (CID 62531859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).