5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione

C10H11BrN2S2 — CID 65347295

IUPAC5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESCSCCn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C10H11BrN2S2/c1-15-5-4-13-9-6-7(11)2-3-8(9)12-10(13)14/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyLVGLPXDQPXJXQL-UHFFFAOYSA-N
MW303.25 g/mol
LogP3.82
Rot. Bonds3

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

5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione (PubChem CID 65347295) has the molecular formula C10H11BrN2S2 and a molecular weight of 303.25 g/mol. Its IUPAC name is 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
PubChem CID65347295
Molecular FormulaC10H11BrN2S2
Molecular Weight303.25 g/mol
Exact Mass301.95
IUPAC Name5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione
SMILESCSCCn1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C10H11BrN2S2/c1-15-5-4-13-9-6-7(11)2-3-8(9)12-10(13)14/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyLVGLPXDQPXJXQL-UHFFFAOYSA-N
XLogP3.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 53.82
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 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione (CID 65347295) is 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione is CSCCn1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione?
The InChIKey is LVGLPXDQPXJXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2S2/c1-15-5-4-13-9-6-7(11)2-3-8(9)12-10(13)14/h2-3,6H,4-5H2,1H3,(H,12,14).
What are the key properties of 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione?
5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione has a molecular weight of 303.25 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methylsulfanylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65347295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).