5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione

C16H20BrFN2S — CID 116737746

IUPAC5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
SMILESCC1CCC(CCn2c(=S)[nH]c3cc(F)c(Br)cc32)CC1
InChIInChI=1S/C16H20BrFN2S/c1-10-2-4-11(5-3-10)6-7-20-15-8-12(17)13(18)9-14(15)19-16(20)21/h8-11H,2-7H2,1H3,(H,19,21)
InChIKeyHEJKSJPHQURAID-UHFFFAOYSA-N
MW371.32 g/mol
LogP5.82
Rot. Bonds3

About 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 116737746) has the molecular formula C16H20BrFN2S and a molecular weight of 371.32 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
PubChem CID116737746
Molecular FormulaC16H20BrFN2S
Molecular Weight371.32 g/mol
Exact Mass370.05
IUPAC Name5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
SMILESCC1CCC(CCn2c(=S)[nH]c3cc(F)c(Br)cc32)CC1
InChIInChI=1S/C16H20BrFN2S/c1-10-2-4-11(5-3-10)6-7-20-15-8-12(17)13(18)9-14(15)19-16(20)21/h8-11H,2-7H2,1H3,(H,19,21)
InChIKeyHEJKSJPHQURAID-UHFFFAOYSA-N
XLogP5.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 55.82
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

5-bromo-6-fluoro-3-[2-(3-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione
CID 116737745
5-bromo-3-(3-cyclopropylpropyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737934
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
5-bromo-3-[2-[cyclopentyl(methyl)amino]ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737718
5-bromo-6-fluoro-3-prop-2-enyl-1H-benzimidazole-2-thione
CID 116737526
5-bromo-3-[(1,1-dioxothiolan-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737668
6-bromo-5-fluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 66088395
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419561
5-bromo-3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 114516225
5-bromo-6-fluoro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 116737698

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione (CID 116737746) is 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione is CC1CCC(CCn2c(=S)[nH]c3cc(F)c(Br)cc32)CC1.
What is the InChIKey of 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is HEJKSJPHQURAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2S/c1-10-2-4-11(5-3-10)6-7-20-15-8-12(17)13(18)9-14(15)19-16(20)21/h8-11H,2-7H2,1H3,(H,19,21).
What are the key properties of 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 371.32 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-[2-(4-methylcyclohexyl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).