3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione

C14H9BrCl2N2S — CID 82757780

IUPAC3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione
SMILESCc1ccc(Br)c(-n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)c1
InChIInChI=1S/C14H9BrCl2N2S/c1-7-2-3-8(15)12(4-7)19-13-6-10(17)9(16)5-11(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyHVNZDLMLGHJLNF-UHFFFAOYSA-N
MW388.12 g/mol
LogP6.07
Rot. Bonds1

About 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione

3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione (PubChem CID 82757780) has the molecular formula C14H9BrCl2N2S and a molecular weight of 388.12 g/mol. Its IUPAC name is 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione
PubChem CID82757780
Molecular FormulaC14H9BrCl2N2S
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione
SMILESCc1ccc(Br)c(-n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)c1
InChIInChI=1S/C14H9BrCl2N2S/c1-7-2-3-8(15)12(4-7)19-13-6-10(17)9(16)5-11(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyHVNZDLMLGHJLNF-UHFFFAOYSA-N
XLogP6.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione (CID 82757780) is 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione is Cc1ccc(Br)c(-n2c(=S)[nH]c3cc(Cl)c(Cl)cc32)c1.
What is the InChIKey of 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione?
The InChIKey is HVNZDLMLGHJLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2S/c1-7-2-3-8(15)12(4-7)19-13-6-10(17)9(16)5-11(13)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione?
3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione has a molecular weight of 388.12 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methylphenyl)-5,6-dichloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 82757780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).