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

C15H14N2S — CID 701529

IUPAC3-(2-phenylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCc1ccccc1
InChIInChI=1S/C15H14N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,18)
InChIKeyUDCRTYXGUIEZPV-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.94
Rot. Bonds3

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

3-(2-phenylethyl)-1H-benzimidazole-2-thione (PubChem CID 701529) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-(2-phenylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-phenylethyl)-1H-benzimidazole-2-thione
PubChem CID701529
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name3-(2-phenylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCc1ccccc1
InChIInChI=1S/C15H14N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,18)
InChIKeyUDCRTYXGUIEZPV-UHFFFAOYSA-N
XLogP3.94
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.94
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-(2-phenylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-phenylethyl)-1H-benzimidazole-2-thione (CID 701529) is 3-(2-phenylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-phenylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-phenylethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-1H-benzimidazole-2-thione?
The InChIKey is UDCRTYXGUIEZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,18).
What are the key properties of 3-(2-phenylethyl)-1H-benzimidazole-2-thione?
3-(2-phenylethyl)-1H-benzimidazole-2-thione has a molecular weight of 254.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 701529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).