4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione

C15H14N2S2 — CID 15671178

IUPAC4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]cc(Cc2ccccc2)n1Cc1cccs1
InChIInChI=1S/C15H14N2S2/c18-15-16-10-13(9-12-5-2-1-3-6-12)17(15)11-14-7-4-8-19-14/h1-8,10H,9,11H2,(H,16,18)
InChIKeyXTSCZLRFCFVGBM-UHFFFAOYSA-N
MW286.43 g/mol
LogP4.25
Rot. Bonds4

About 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione

4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 15671178) has the molecular formula C15H14N2S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID15671178
Molecular FormulaC15H14N2S2
Molecular Weight286.43 g/mol
Exact Mass286.06
IUPAC Name4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]cc(Cc2ccccc2)n1Cc1cccs1
InChIInChI=1S/C15H14N2S2/c18-15-16-10-13(9-12-5-2-1-3-6-12)17(15)11-14-7-4-8-19-14/h1-8,10H,9,11H2,(H,16,18)
InChIKeyXTSCZLRFCFVGBM-UHFFFAOYSA-N
XLogP4.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione (CID 15671178) is 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]cc(Cc2ccccc2)n1Cc1cccs1.
What is the InChIKey of 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is XTSCZLRFCFVGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S2/c18-15-16-10-13(9-12-5-2-1-3-6-12)17(15)11-14-7-4-8-19-14/h1-8,10H,9,11H2,(H,16,18).
What are the key properties of 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione?
4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 286.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(thiophen-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 15671178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).