5-bromo-1,3-dihydrobenzimidazole-2-thione

C7H5BrN2S — CID 3000741

IUPAC5-bromo-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Br)cc2[nH]1
InChIInChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKeyHZTQEFLQSTYJSE-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.99
Rot. Bonds

About 5-bromo-1,3-dihydrobenzimidazole-2-thione

5-bromo-1,3-dihydrobenzimidazole-2-thione (PubChem CID 3000741) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is 5-bromo-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-1,3-dihydrobenzimidazole-2-thione
PubChem CID3000741
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name5-bromo-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Br)cc2[nH]1
InChIInChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKeyHZTQEFLQSTYJSE-UHFFFAOYSA-N
XLogP2.99
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 5-bromo-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-bromo-1,3-dihydrobenzimidazole-2-thione (CID 3000741) is 5-bromo-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-bromo-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-bromo-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(Br)cc2[nH]1.
What is the InChIKey of 5-bromo-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is HZTQEFLQSTYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11).
What are the key properties of 5-bromo-1,3-dihydrobenzimidazole-2-thione?
5-bromo-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 229.10 g/mol, XLogP of 2.99, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 3000741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).