5-bromo-1H-benzimidazole-4-thiol

C7H5BrN2S — CID 131028849

IUPAC5-bromo-1H-benzimidazole-4-thiol
SMILESSc1c(Br)ccc2[nH]cnc12
InChIInChI=1S/C7H5BrN2S/c8-4-1-2-5-6(7(4)11)10-3-9-5/h1-3,11H,(H,9,10)
InChIKeyZSJWZWGCMOESBX-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.61
Rot. Bonds

About 5-bromo-1H-benzimidazole-4-thiol

5-bromo-1H-benzimidazole-4-thiol (PubChem CID 131028849) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is 5-bromo-1H-benzimidazole-4-thiol.

Molecular Properties

Compound Name5-bromo-1H-benzimidazole-4-thiol
PubChem CID131028849
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name5-bromo-1H-benzimidazole-4-thiol
SMILESSc1c(Br)ccc2[nH]cnc12
InChIInChI=1S/C7H5BrN2S/c8-4-1-2-5-6(7(4)11)10-3-9-5/h1-3,11H,(H,9,10)
InChIKeyZSJWZWGCMOESBX-UHFFFAOYSA-N
XLogP2.61
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-benzimidazole-4-thiol?
The IUPAC name of 5-bromo-1H-benzimidazole-4-thiol (CID 131028849) is 5-bromo-1H-benzimidazole-4-thiol.
What is the SMILES notation for 5-bromo-1H-benzimidazole-4-thiol?
The canonical SMILES for 5-bromo-1H-benzimidazole-4-thiol is Sc1c(Br)ccc2[nH]cnc12.
What is the InChIKey of 5-bromo-1H-benzimidazole-4-thiol?
The InChIKey is ZSJWZWGCMOESBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(7(4)11)10-3-9-5/h1-3,11H,(H,9,10).
What are the key properties of 5-bromo-1H-benzimidazole-4-thiol?
5-bromo-1H-benzimidazole-4-thiol has a molecular weight of 229.10 g/mol, XLogP of 2.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-benzimidazole-4-thiol is sourced from PubChem (CID 131028849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).