3-(3-phenylbutyl)-1H-benzimidazole-2-thione

C17H18N2S — CID 63545140

IUPAC3-(3-phenylbutyl)-1H-benzimidazole-2-thione
SMILESCC(CCn1c(=S)[nH]c2ccccc21)c1ccccc1
InChIInChI=1S/C17H18N2S/c1-13(14-7-3-2-4-8-14)11-12-19-16-10-6-5-9-15(16)18-17(19)20/h2-10,13H,11-12H2,1H3,(H,18,20)
InChIKeyZPQMBQQTVKEVSQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.89
Rot. Bonds4

About 3-(3-phenylbutyl)-1H-benzimidazole-2-thione

3-(3-phenylbutyl)-1H-benzimidazole-2-thione (PubChem CID 63545140) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(3-phenylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-phenylbutyl)-1H-benzimidazole-2-thione
PubChem CID63545140
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name3-(3-phenylbutyl)-1H-benzimidazole-2-thione
SMILESCC(CCn1c(=S)[nH]c2ccccc21)c1ccccc1
InChIInChI=1S/C17H18N2S/c1-13(14-7-3-2-4-8-14)11-12-19-16-10-6-5-9-15(16)18-17(19)20/h2-10,13H,11-12H2,1H3,(H,18,20)
InChIKeyZPQMBQQTVKEVSQ-UHFFFAOYSA-N
XLogP4.89
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.89
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 3-(3-phenylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-phenylbutyl)-1H-benzimidazole-2-thione (CID 63545140) is 3-(3-phenylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-phenylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-phenylbutyl)-1H-benzimidazole-2-thione is CC(CCn1c(=S)[nH]c2ccccc21)c1ccccc1.
What is the InChIKey of 3-(3-phenylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is ZPQMBQQTVKEVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-13(14-7-3-2-4-8-14)11-12-19-16-10-6-5-9-15(16)18-17(19)20/h2-10,13H,11-12H2,1H3,(H,18,20).
What are the key properties of 3-(3-phenylbutyl)-1H-benzimidazole-2-thione?
3-(3-phenylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 282.41 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).