6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione

C14H19BrN2S — CID 65038884

IUPAC6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(CC)(CC)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C14H19BrN2S/c1-4-14(5-2,6-3)17-12-8-7-10(15)9-11(12)16-13(17)18/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyMHTHVRAZAAWPMY-UHFFFAOYSA-N
MW327.29 g/mol
LogP5.39
Rot. Bonds4

About 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione

6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 65038884) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione
PubChem CID65038884
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(CC)(CC)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C14H19BrN2S/c1-4-14(5-2,6-3)17-12-8-7-10(15)9-11(12)16-13(17)18/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyMHTHVRAZAAWPMY-UHFFFAOYSA-N
XLogP5.39
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 55.39
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 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione (CID 65038884) is 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione is CCC(CC)(CC)n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is MHTHVRAZAAWPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-4-14(5-2,6-3)17-12-8-7-10(15)9-11(12)16-13(17)18/h7-9H,4-6H2,1-3H3,(H,16,18).
What are the key properties of 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione?
6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 327.29 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-ethylpentan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 65038884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).