4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione

C9H9BrN2S — CID 685972

IUPAC4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione
SMILESCc1cc2[nH]c(=S)[nH]c2c(Br)c1C
InChIInChI=1S/C9H9BrN2S/c1-4-3-6-8(7(10)5(4)2)12-9(13)11-6/h3H,1-2H3,(H2,11,12,13)
InChIKeyQMKQEBRZTFNBSQ-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.60
Rot. Bonds

About 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione

4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 685972) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione
PubChem CID685972
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione
SMILESCc1cc2[nH]c(=S)[nH]c2c(Br)c1C
InChIInChI=1S/C9H9BrN2S/c1-4-3-6-8(7(10)5(4)2)12-9(13)11-6/h3H,1-2H3,(H2,11,12,13)
InChIKeyQMKQEBRZTFNBSQ-UHFFFAOYSA-N
XLogP3.60
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.60
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-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione (CID 685972) is 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione is Cc1cc2[nH]c(=S)[nH]c2c(Br)c1C.
What is the InChIKey of 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is QMKQEBRZTFNBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c1-4-3-6-8(7(10)5(4)2)12-9(13)11-6/h3H,1-2H3,(H2,11,12,13).
What are the key properties of 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione?
4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 257.16 g/mol, XLogP of 3.60, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6-dimethyl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 685972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).