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

C15H14N2S — CID 2917301

IUPAC3-(1-phenylethyl)-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C15H14N2S/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-15(17)18/h2-11H,1H3,(H,16,18)
InChIKeyPDBWDOMEHQVCTH-UHFFFAOYSA-N
MW254.36 g/mol
LogP4.31
Rot. Bonds2

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

3-(1-phenylethyl)-1H-benzimidazole-2-thione (PubChem CID 2917301) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-(1-phenylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1-phenylethyl)-1H-benzimidazole-2-thione
PubChem CID2917301
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name3-(1-phenylethyl)-1H-benzimidazole-2-thione
SMILESCC(c1ccccc1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C15H14N2S/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-15(17)18/h2-11H,1H3,(H,16,18)
InChIKeyPDBWDOMEHQVCTH-UHFFFAOYSA-N
XLogP4.31
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 54.31
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-(1-phenylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1-phenylethyl)-1H-benzimidazole-2-thione (CID 2917301) is 3-(1-phenylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1-phenylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1-phenylethyl)-1H-benzimidazole-2-thione is CC(c1ccccc1)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(1-phenylethyl)-1H-benzimidazole-2-thione?
The InChIKey is PDBWDOMEHQVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-15(17)18/h2-11H,1H3,(H,16,18).
What are the key properties of 3-(1-phenylethyl)-1H-benzimidazole-2-thione?
3-(1-phenylethyl)-1H-benzimidazole-2-thione has a molecular weight of 254.36 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 2917301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).