4,6-dibromo-1,3-dihydrobenzimidazole-2-thione

C7H4Br2N2S — CID 12013351

IUPAC4,6-dibromo-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)cc(Br)c2[nH]1
InChIInChI=1S/C7H4Br2N2S/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H2,10,11,12)
InChIKeyJZGOLAQUSVAEDG-UHFFFAOYSA-N
MW308.00 g/mol
LogP3.75
Rot. Bonds

About 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione

4,6-dibromo-1,3-dihydrobenzimidazole-2-thione (PubChem CID 12013351) has the molecular formula C7H4Br2N2S and a molecular weight of 308.00 g/mol. Its IUPAC name is 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4,6-dibromo-1,3-dihydrobenzimidazole-2-thione
PubChem CID12013351
Molecular FormulaC7H4Br2N2S
Molecular Weight308.00 g/mol
Exact Mass305.85
IUPAC Name4,6-dibromo-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cc(Br)cc(Br)c2[nH]1
InChIInChI=1S/C7H4Br2N2S/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H2,10,11,12)
InChIKeyJZGOLAQUSVAEDG-UHFFFAOYSA-N
XLogP3.75
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.00
LogP ≤ 53.75
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 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione (CID 12013351) is 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2cc(Br)cc(Br)c2[nH]1.
What is the InChIKey of 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is JZGOLAQUSVAEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2N2S/c8-3-1-4(9)6-5(2-3)10-7(12)11-6/h1-2H,(H2,10,11,12).
What are the key properties of 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione?
4,6-dibromo-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 308.00 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 12013351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).