6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione

C15H14BrN3S — CID 115378595

IUPAC6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
SMILESCN(C)c1cccc(-n2c(=S)[nH]c3cc(Br)ccc32)c1
InChIInChI=1S/C15H14BrN3S/c1-18(2)11-4-3-5-12(9-11)19-14-7-6-10(16)8-13(14)17-15(19)20/h3-9H,1-2H3,(H,17,20)
InChIKeyWHDCMTNTQGENBN-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.52
Rot. Bonds2

About 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione

6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione (PubChem CID 115378595) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
PubChem CID115378595
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
SMILESCN(C)c1cccc(-n2c(=S)[nH]c3cc(Br)ccc32)c1
InChIInChI=1S/C15H14BrN3S/c1-18(2)11-4-3-5-12(9-11)19-14-7-6-10(16)8-13(14)17-15(19)20/h3-9H,1-2H3,(H,17,20)
InChIKeyWHDCMTNTQGENBN-UHFFFAOYSA-N
XLogP4.52
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione (CID 115378595) is 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione is CN(C)c1cccc(-n2c(=S)[nH]c3cc(Br)ccc32)c1.
What is the InChIKey of 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione?
The InChIKey is WHDCMTNTQGENBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-18(2)11-4-3-5-12(9-11)19-14-7-6-10(16)8-13(14)17-15(19)20/h3-9H,1-2H3,(H,17,20).
What are the key properties of 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione?
6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione has a molecular weight of 348.27 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 115378595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).