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

C15H13BrN2OS — CID 43660467

IUPAC6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(C)cc1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2OS/c1-9-3-6-14(19-2)13(7-9)18-12-5-4-10(16)8-11(12)17-15(18)20/h3-8H,1-2H3,(H,17,20)
InChIKeySGHLMUOXYPFPNP-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.77
Rot. Bonds2

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

6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 43660467) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID43660467
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc(C)cc1-n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C15H13BrN2OS/c1-9-3-6-14(19-2)13(7-9)18-12-5-4-10(16)8-11(12)17-15(18)20/h3-8H,1-2H3,(H,17,20)
InChIKeySGHLMUOXYPFPNP-UHFFFAOYSA-N
XLogP4.77
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-(2,4-dibromo-5-methoxyphenyl)-1H-benzimidazole-2-thione
CID 103415519
6-bromo-3-(5-bromo-2-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086281
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547662
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
3-(4-fluoro-2-methoxyphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 63547109
3-(4-bromo-2-ethylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 81288747
3-(2-bromo-5-methylphenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 82747308
6-bromo-3-(5-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306026
6-bromo-3-(3-bromo-2-methylphenyl)-1H-benzimidazole-2-thione
CID 107636770
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500
6-bromo-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43660688
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325664

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione (CID 43660467) is 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione is COc1ccc(C)cc1-n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is SGHLMUOXYPFPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-9-3-6-14(19-2)13(7-9)18-12-5-4-10(16)8-11(12)17-15(18)20/h3-8H,1-2H3,(H,17,20).
What are the key properties of 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione?
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 349.25 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).