6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione

C14H17BrN2S — CID 43660964

IUPAC6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC(n2c(=S)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C14H17BrN2S/c1-9-3-2-4-11(7-9)17-13-6-5-10(15)8-12(13)16-14(17)18/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,18)
InChIKeyPVLIFRNLHSTWQE-UHFFFAOYSA-N
MW325.28 g/mol
LogP5.21
Rot. Bonds1

About 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione

6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 43660964) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
PubChem CID43660964
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1CCCC(n2c(=S)[nH]c3cc(Br)ccc32)C1
InChIInChI=1S/C14H17BrN2S/c1-9-3-2-4-11(7-9)17-13-6-5-10(15)8-12(13)16-14(17)18/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,18)
InChIKeyPVLIFRNLHSTWQE-UHFFFAOYSA-N
XLogP5.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.28
LogP ≤ 55.21
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-methylcyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione (CID 43660964) is 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione is CC1CCCC(n2c(=S)[nH]c3cc(Br)ccc32)C1.
What is the InChIKey of 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is PVLIFRNLHSTWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-9-3-2-4-11(7-9)17-13-6-5-10(15)8-12(13)16-14(17)18/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,18).
What are the key properties of 6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione?
6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 325.28 g/mol, XLogP of 5.21, 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-methylcyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).