5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione

C13H17BrN2S — CID 65346910

IUPAC5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
SMILESCC(C)C(C)Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2S/c1-8(2)9(3)7-16-12-6-10(14)4-5-11(12)15-13(16)17/h4-6,8-9H,7H2,1-3H3,(H,15,17)
InChIKeyWUBWVDLMHORRAE-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.75
Rot. Bonds3

About 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione

5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione (PubChem CID 65346910) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
PubChem CID65346910
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
SMILESCC(C)C(C)Cn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C13H17BrN2S/c1-8(2)9(3)7-16-12-6-10(14)4-5-11(12)15-13(16)17/h4-6,8-9H,7H2,1-3H3,(H,15,17)
InChIKeyWUBWVDLMHORRAE-UHFFFAOYSA-N
XLogP4.75
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.75
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 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione (CID 65346910) is 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione is CC(C)C(C)Cn1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is WUBWVDLMHORRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-8(2)9(3)7-16-12-6-10(14)4-5-11(12)15-13(16)17/h4-6,8-9H,7H2,1-3H3,(H,15,17).
What are the key properties of 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione?
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 313.26 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).