5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione

C13H14BrFN2S — CID 116737501

IUPAC5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CC3CCCC3)c2cc1Br
InChIInChI=1S/C13H14BrFN2S/c14-9-5-12-11(6-10(9)15)16-13(18)17(12)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,16,18)
InChIKeyFVFFCOLVUOSLPF-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.79
Rot. Bonds2

About 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione

5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 116737501) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID116737501
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)n(CC3CCCC3)c2cc1Br
InChIInChI=1S/C13H14BrFN2S/c14-9-5-12-11(6-10(9)15)16-13(18)17(12)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,16,18)
InChIKeyFVFFCOLVUOSLPF-UHFFFAOYSA-N
XLogP4.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.79
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

6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-6-fluoro-3-[2-(3-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737745
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419561
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737746
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66102138
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 104966779

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione (CID 116737501) is 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione is Fc1cc2[nH]c(=S)n(CC3CCCC3)c2cc1Br.
What is the InChIKey of 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is FVFFCOLVUOSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c14-9-5-12-11(6-10(9)15)16-13(18)17(12)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,16,18).
What are the key properties of 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione?
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 329.24 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).