5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione

C13H16N2S — CID 81334665

IUPAC5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione
SMILESCCCc1ccc(-n2cc(C)[nH]c2=S)cc1
InChIInChI=1S/C13H16N2S/c1-3-4-11-5-7-12(8-6-11)15-9-10(2)14-13(15)16/h5-9H,3-4H2,1-2H3,(H,14,16)
InChIKeyWRQNRLZIMAELME-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.80
Rot. Bonds3

About 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione

5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione (PubChem CID 81334665) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione
PubChem CID81334665
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione
SMILESCCCc1ccc(-n2cc(C)[nH]c2=S)cc1
InChIInChI=1S/C13H16N2S/c1-3-4-11-5-7-12(8-6-11)15-9-10(2)14-13(15)16/h5-9H,3-4H2,1-2H3,(H,14,16)
InChIKeyWRQNRLZIMAELME-UHFFFAOYSA-N
XLogP3.80
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.80
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 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione (CID 81334665) is 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione is CCCc1ccc(-n2cc(C)[nH]c2=S)cc1.
What is the InChIKey of 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione?
The InChIKey is WRQNRLZIMAELME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-4-11-5-7-12(8-6-11)15-9-10(2)14-13(15)16/h5-9H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione?
5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione has a molecular weight of 232.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-propylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).