5,6-dichloro-3-octyl-1H-benzimidazole-2-thione

C15H20Cl2N2S — CID 115569109

IUPAC5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H20Cl2N2S/c1-2-3-4-5-6-7-8-19-14-10-12(17)11(16)9-13(14)18-15(19)20/h9-10H,2-8H2,1H3,(H,18,20)
InChIKeyQMNBOJOPKWXFLU-UHFFFAOYSA-N
MW331.31 g/mol
LogP6.37
Rot. Bonds7

About 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione

5,6-dichloro-3-octyl-1H-benzimidazole-2-thione (PubChem CID 115569109) has the molecular formula C15H20Cl2N2S and a molecular weight of 331.31 g/mol. Its IUPAC name is 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
PubChem CID115569109
Molecular FormulaC15H20Cl2N2S
Molecular Weight331.31 g/mol
Exact Mass330.07
IUPAC Name5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H20Cl2N2S/c1-2-3-4-5-6-7-8-19-14-10-12(17)11(16)9-13(14)18-15(19)20/h9-10H,2-8H2,1H3,(H,18,20)
InChIKeyQMNBOJOPKWXFLU-UHFFFAOYSA-N
XLogP6.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.31
LogP ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione (CID 115569109) is 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione is CCCCCCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione?
The InChIKey is QMNBOJOPKWXFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2S/c1-2-3-4-5-6-7-8-19-14-10-12(17)11(16)9-13(14)18-15(19)20/h9-10H,2-8H2,1H3,(H,18,20).
What are the key properties of 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione?
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione has a molecular weight of 331.31 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-octyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115569109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).