3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione

C15H18F2N2S — CID 115508433

IUPAC3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCCC1CCC(n2c(=S)[nH]c3c(F)cc(F)cc32)C1C
InChIInChI=1S/C15H18F2N2S/c1-3-9-4-5-12(8(9)2)19-13-7-10(16)6-11(17)14(13)18-15(19)20/h6-9,12H,3-5H2,1-2H3,(H,18,20)
InChIKeySBMINXGOKUENDS-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.97
Rot. Bonds2

About 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione

3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione (PubChem CID 115508433) has the molecular formula C15H18F2N2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione
PubChem CID115508433
Molecular FormulaC15H18F2N2S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione
SMILESCCC1CCC(n2c(=S)[nH]c3c(F)cc(F)cc32)C1C
InChIInChI=1S/C15H18F2N2S/c1-3-9-4-5-12(8(9)2)19-13-7-10(16)6-11(17)14(13)18-15(19)20/h6-9,12H,3-5H2,1-2H3,(H,18,20)
InChIKeySBMINXGOKUENDS-UHFFFAOYSA-N
XLogP4.97
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.97
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

1,3-Dihydro-1-(1-methylethyl)-5-(trifluoromethyl)-2H-benzimidazole-2-thione
CID 2747503
1-cyclopentyl-6-(3,4-difluorophenyl)-1,3-dihydro-2H-benzimidazole-2-thione
CID 44436609
1-(3,5-Difluoro-benzyl)-1,3-dihydro-benzoimidazole-2-thione
CID 14054683
3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 3002995
1-benzyl-5,6-difluoro-1H-benzimidazol-2-yl hydrosulfide
CID 4625337
4,5-difluoro-3-propan-2-yl-1H-benzimidazole-2-thione
CID 62531333
6-chloro-5-fluoro-3-(2,2,3-trimethylcyclopentyl)-1H-benzimidazole-2-thione
CID 70803605
6-chloro-3-(2,2-dimethyl-3-propan-2-ylcyclopentyl)-5-fluoro-1H-benzimidazole-2-thione
CID 70918333
4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione
CID 134444135
5-fluoro-4-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 134444138
1-(3-Methyl-butyl)-1H-benzoimidazole-2-thiol
CID 950656
3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 14626478

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione (CID 115508433) is 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione is CCC1CCC(n2c(=S)[nH]c3c(F)cc(F)cc32)C1C.
What is the InChIKey of 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
The InChIKey is SBMINXGOKUENDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2S/c1-3-9-4-5-12(8(9)2)19-13-7-10(16)6-11(17)14(13)18-15(19)20/h6-9,12H,3-5H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione?
3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione has a molecular weight of 296.39 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2-methylcyclopentyl)-5,7-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 115508433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).