6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione

C14H9BrCl2N2S — CID 104727500

IUPAC6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(Cl)c(-n2c(=S)[nH]c3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C14H9BrCl2N2S/c1-7-4-10(17)13(6-9(7)16)19-12-3-2-8(15)5-11(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyCYRWZAZCBDWMRI-UHFFFAOYSA-N
MW388.12 g/mol
LogP6.07
Rot. Bonds1

About 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione

6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 104727500) has the molecular formula C14H9BrCl2N2S and a molecular weight of 388.12 g/mol. Its IUPAC name is 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID104727500
Molecular FormulaC14H9BrCl2N2S
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1cc(Cl)c(-n2c(=S)[nH]c3cc(Br)ccc32)cc1Cl
InChIInChI=1S/C14H9BrCl2N2S/c1-7-4-10(17)13(6-9(7)16)19-12-3-2-8(15)5-11(12)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyCYRWZAZCBDWMRI-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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Related Compounds

3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 104727527
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
3-(4-bromo-2-chlorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592084
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
3-(5-bromo-2-chlorophenyl)-1H-benzimidazole-2-thione
CID 63547481
3-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 63544951
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione (CID 104727500) is 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione is Cc1cc(Cl)c(-n2c(=S)[nH]c3cc(Br)ccc32)cc1Cl.
What is the InChIKey of 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is CYRWZAZCBDWMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2S/c1-7-4-10(17)13(6-9(7)16)19-12-3-2-8(15)5-11(12)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2,5-dichloro-4-methylphenyl)-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 6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104727500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).