6-bromo-3-pentyl-1H-benzimidazole-2-thione

C12H15BrN2S — CID 43659875

IUPAC6-bromo-3-pentyl-1H-benzimidazole-2-thione
SMILESCCCCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C12H15BrN2S/c1-2-3-4-7-15-11-6-5-9(13)8-10(11)14-12(15)16/h5-6,8H,2-4,7H2,1H3,(H,14,16)
InChIKeyHCHYASCDDRBHND-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.65
Rot. Bonds4

About 6-bromo-3-pentyl-1H-benzimidazole-2-thione

6-bromo-3-pentyl-1H-benzimidazole-2-thione (PubChem CID 43659875) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 6-bromo-3-pentyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-pentyl-1H-benzimidazole-2-thione
PubChem CID43659875
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name6-bromo-3-pentyl-1H-benzimidazole-2-thione
SMILESCCCCCn1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C12H15BrN2S/c1-2-3-4-7-15-11-6-5-9(13)8-10(11)14-12(15)16/h5-6,8H,2-4,7H2,1H3,(H,14,16)
InChIKeyHCHYASCDDRBHND-UHFFFAOYSA-N
XLogP4.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
6-bromo-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520857
6-bromo-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 43661182
6-bromo-3-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62992183
1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
CID 163933435
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
2-[2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236013
6-bromo-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 113413013
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
5-bromo-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 65347273
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-pentyl-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-pentyl-1H-benzimidazole-2-thione (CID 43659875) is 6-bromo-3-pentyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-pentyl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-pentyl-1H-benzimidazole-2-thione is CCCCCn1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-pentyl-1H-benzimidazole-2-thione?
The InChIKey is HCHYASCDDRBHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-2-3-4-7-15-11-6-5-9(13)8-10(11)14-12(15)16/h5-6,8H,2-4,7H2,1H3,(H,14,16).
What are the key properties of 6-bromo-3-pentyl-1H-benzimidazole-2-thione?
6-bromo-3-pentyl-1H-benzimidazole-2-thione has a molecular weight of 299.24 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-pentyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).