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

C15H19BrN2S — CID 64732898

IUPAC6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CC(C)CC(n2c(=S)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C15H19BrN2S/c1-9-5-10(2)7-12(6-9)18-14-4-3-11(16)8-13(14)17-15(18)19/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,19)
InChIKeyDFPUNWJRLAHEFB-UHFFFAOYSA-N
MW339.30 g/mol
LogP5.46
Rot. Bonds1

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

6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 64732898) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
PubChem CID64732898
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CC(C)CC(n2c(=S)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C15H19BrN2S/c1-9-5-10(2)7-12(6-9)18-14-4-3-11(16)8-13(14)17-15(18)19/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,19)
InChIKeyDFPUNWJRLAHEFB-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 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione (CID 64732898) is 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione is CC1CC(C)CC(n2c(=S)[nH]c3cc(Br)ccc32)C1.
What is the InChIKey of 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is DFPUNWJRLAHEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-9-5-10(2)7-12(6-9)18-14-4-3-11(16)8-13(14)17-15(18)19/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,19).
What are the key properties of 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
6-bromo-3-(3,5-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 6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 64732898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).