6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione

C13H15BrN2OS — CID 43660089

IUPAC6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3cc(Br)ccc32)CC1
InChIInChI=1S/C13H15BrN2OS/c14-8-1-6-12-11(7-8)15-13(18)16(12)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyDBSYPDMKHZMWHH-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.94
Rot. Bonds1

About 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione

6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 43660089) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
PubChem CID43660089
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3cc(Br)ccc32)CC1
InChIInChI=1S/C13H15BrN2OS/c14-8-1-6-12-11(7-8)15-13(18)16(12)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyDBSYPDMKHZMWHH-UHFFFAOYSA-N
XLogP3.94
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (CID 43660089) is 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is OC1CCC(n2c(=S)[nH]c3cc(Br)ccc32)CC1.
What is the InChIKey of 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is DBSYPDMKHZMWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-8-1-6-12-11(7-8)15-13(18)16(12)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18).
What are the key properties of 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 327.25 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).