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

C13H15BrN2OS — CID 65347272

IUPAC5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C13H15BrN2OS/c14-8-1-6-11-12(7-8)16(13(18)15-11)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyWYTAHJUDZXQOPP-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.94
Rot. Bonds1

About 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione

5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 65347272) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
PubChem CID65347272
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3ccc(Br)cc32)CC1
InChIInChI=1S/C13H15BrN2OS/c14-8-1-6-11-12(7-8)16(13(18)15-11)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyWYTAHJUDZXQOPP-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'}

Analyze 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (CID 65347272) is 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is OC1CCC(n2c(=S)[nH]c3ccc(Br)cc32)CC1.
What is the InChIKey of 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is WYTAHJUDZXQOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-8-1-6-11-12(7-8)16(13(18)15-11)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 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
5-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 5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65347272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).