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

C15H19BrN2S — CID 65347320

IUPAC5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC(n2c(=S)[nH]c3ccc(Br)cc32)C1C
InChIInChI=1S/C15H19BrN2S/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)17-15(18)19/h6-10,13H,3-5H2,1-2H3,(H,17,19)
InChIKeyRUWZLBRNKOENDJ-UHFFFAOYSA-N
MW339.30 g/mol
LogP5.46
Rot. Bonds1

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

5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 65347320) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione
PubChem CID65347320
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC(n2c(=S)[nH]c3ccc(Br)cc32)C1C
InChIInChI=1S/C15H19BrN2S/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)17-15(18)19/h6-10,13H,3-5H2,1-2H3,(H,17,19)
InChIKeyRUWZLBRNKOENDJ-UHFFFAOYSA-N
XLogP5.46
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione (CID 65347320) is 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione is CC1CCCC(n2c(=S)[nH]c3ccc(Br)cc32)C1C.
What is the InChIKey of 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is RUWZLBRNKOENDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-9-4-3-5-13(10(9)2)18-14-8-11(16)6-7-12(14)17-15(18)19/h6-10,13H,3-5H2,1-2H3,(H,17,19).
What are the key properties of 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 339.30 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dimethylcyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65347320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).