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

C11H12N2S — CID 690639

IUPAC3-(2-phenylethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCc1ccccc1
InChIInChI=1S/C11H12N2S/c14-11-12-7-9-13(11)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,12,14)
InChIKeyXBZXYFCIMSXPKA-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.79
Rot. Bonds3

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

3-(2-phenylethyl)-1H-imidazole-2-thione (PubChem CID 690639) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-(2-phenylethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-phenylethyl)-1H-imidazole-2-thione
PubChem CID690639
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3-(2-phenylethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1CCc1ccccc1
InChIInChI=1S/C11H12N2S/c14-11-12-7-9-13(11)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,12,14)
InChIKeyXBZXYFCIMSXPKA-UHFFFAOYSA-N
XLogP2.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.79
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-imidazole-2-thione?
The IUPAC name of 3-(2-phenylethyl)-1H-imidazole-2-thione (CID 690639) is 3-(2-phenylethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-phenylethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-phenylethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-1H-imidazole-2-thione?
The InChIKey is XBZXYFCIMSXPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c14-11-12-7-9-13(11)8-6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,12,14).
What are the key properties of 3-(2-phenylethyl)-1H-imidazole-2-thione?
3-(2-phenylethyl)-1H-imidazole-2-thione has a molecular weight of 204.30 g/mol, XLogP of 2.79, 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-imidazole-2-thione is sourced from PubChem (CID 690639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).