6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione

C15H18BrFN2S — CID 66087455

IUPAC6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cc(Br)c(F)cc32)CC1C
InChIInChI=1S/C15H18BrFN2S/c1-8-3-4-10(5-9(8)2)19-14-7-12(17)11(16)6-13(14)18-15(19)20/h6-10H,3-5H2,1-2H3,(H,18,20)
InChIKeyNELALOOEOCVZGO-UHFFFAOYSA-N
MW357.29 g/mol
LogP5.60
Rot. Bonds1

About 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione

6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66087455) has the molecular formula C15H18BrFN2S and a molecular weight of 357.29 g/mol. Its IUPAC name is 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66087455
Molecular FormulaC15H18BrFN2S
Molecular Weight357.29 g/mol
Exact Mass356.04
IUPAC Name6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cc(Br)c(F)cc32)CC1C
InChIInChI=1S/C15H18BrFN2S/c1-8-3-4-10(5-9(8)2)19-14-7-12(17)11(16)6-13(14)18-15(19)20/h6-10H,3-5H2,1-2H3,(H,18,20)
InChIKeyNELALOOEOCVZGO-UHFFFAOYSA-N
XLogP5.60
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.29
LogP ≤ 55.60
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-cyclohexyl-5-fluoro-1H-benzimidazole-2-thione
CID 66087816
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 104966779
6-bromo-5-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 79363183
6-bromo-3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306919
5-bromo-3-(1,1-dioxothian-3-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737735
5-bromo-3-(2,2-dimethylcyclopentyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737806
5-bromo-6-fluoro-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-2-thione
CID 116737799
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419561
6-fluoro-5-methyl-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 103592088
6-bromo-3-(cyclopropylmethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088393
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664
5-bromo-3-cyclopropyl-6-fluoro-1H-benzimidazol-2-one
CID 177301925

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione (CID 66087455) is 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione is CC1CCC(n2c(=S)[nH]c3cc(Br)c(F)cc32)CC1C.
What is the InChIKey of 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is NELALOOEOCVZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2S/c1-8-3-4-10(5-9(8)2)19-14-7-12(17)11(16)6-13(14)18-15(19)20/h6-10H,3-5H2,1-2H3,(H,18,20).
What are the key properties of 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione?
6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 357.29 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3,4-dimethylcyclohexyl)-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66087455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).