5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione

C8H7BrN2S — CID 82184450

IUPAC5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione
SMILESCc1cc2[nH]c(=S)[nH]c2cc1Br
InChIInChI=1S/C8H7BrN2S/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,1H3,(H2,10,11,12)
InChIKeyPBAUBVHXZKGSHO-UHFFFAOYSA-N
MW243.13 g/mol
LogP3.30
Rot. Bonds

About 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione

5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 82184450) has the molecular formula C8H7BrN2S and a molecular weight of 243.13 g/mol. Its IUPAC name is 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione
PubChem CID82184450
Molecular FormulaC8H7BrN2S
Molecular Weight243.13 g/mol
Exact Mass241.95
IUPAC Name5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione
SMILESCc1cc2[nH]c(=S)[nH]c2cc1Br
InChIInChI=1S/C8H7BrN2S/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,1H3,(H2,10,11,12)
InChIKeyPBAUBVHXZKGSHO-UHFFFAOYSA-N
XLogP3.30
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.30
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-6-methyl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione (CID 82184450) is 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione is Cc1cc2[nH]c(=S)[nH]c2cc1Br.
What is the InChIKey of 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is PBAUBVHXZKGSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2S/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,1H3,(H2,10,11,12).
What are the key properties of 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione?
5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 243.13 g/mol, XLogP of 3.30, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 82184450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).