3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione

C15H13BrN2OS — CID 82860890

IUPAC3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(Br)cc(-n2c(=S)[nH]c3ccc(C)cc32)c1
InChIInChI=1S/C15H13BrN2OS/c1-9-3-4-13-14(5-9)18(15(20)17-13)11-6-10(16)7-12(8-11)19-2/h3-8H,1-2H3,(H,17,20)
InChIKeyBKYQYZZTXJMKFI-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.77
Rot. Bonds2

About 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione

3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione (PubChem CID 82860890) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione
PubChem CID82860890
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione
SMILESCOc1cc(Br)cc(-n2c(=S)[nH]c3ccc(C)cc32)c1
InChIInChI=1S/C15H13BrN2OS/c1-9-3-4-13-14(5-9)18(15(20)17-13)11-6-10(16)7-12(8-11)19-2/h3-8H,1-2H3,(H,17,20)
InChIKeyBKYQYZZTXJMKFI-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione (CID 82860890) is 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione is COc1cc(Br)cc(-n2c(=S)[nH]c3ccc(C)cc32)c1.
What is the InChIKey of 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is BKYQYZZTXJMKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-9-3-4-13-14(5-9)18(15(20)17-13)11-6-10(16)7-12(8-11)19-2/h3-8H,1-2H3,(H,17,20).
What are the key properties of 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione?
3-(3-bromo-5-methoxyphenyl)-5-methyl-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 3-(3-bromo-5-methoxyphenyl)-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 82860890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).