3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione

C11H10F2N2S — CID 62532538

IUPAC3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(C3CCC3)c2c1F
InChIInChI=1S/C11H10F2N2S/c12-7-4-5-8-10(9(7)13)15(11(16)14-8)6-2-1-3-6/h4-6H,1-3H2,(H,14,16)
InChIKeyURNFXEJOFHNELY-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.70
Rot. Bonds1

About 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione

3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 62532538) has the molecular formula C11H10F2N2S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID62532538
Molecular FormulaC11H10F2N2S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(C3CCC3)c2c1F
InChIInChI=1S/C11H10F2N2S/c12-7-4-5-8-10(9(7)13)15(11(16)14-8)6-2-1-3-6/h4-6H,1-3H2,(H,14,16)
InChIKeyURNFXEJOFHNELY-UHFFFAOYSA-N
XLogP3.70
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.70
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

4,5-difluoro-3-(2-methylpiperidin-4-yl)-1H-benzimidazole-2-thione;hydrochloride
CID 140763107
3-cycloheptyl-4,5-difluoro-1H-benzimidazol-2-one
CID 110491329
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
CID 62531859
3-cyclopropyl-4,5-difluoro-1H-benzimidazol-2-one
CID 83415043
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 64688627
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 81040122
3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 107601231
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 63547625
6-bromo-3-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62531515

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione (CID 62532538) is 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(C3CCC3)c2c1F.
What is the InChIKey of 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is URNFXEJOFHNELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2S/c12-7-4-5-8-10(9(7)13)15(11(16)14-8)6-2-1-3-6/h4-6H,1-3H2,(H,14,16).
What are the key properties of 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione?
3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 240.28 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 62532538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).