3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione

C12H14N2OS — CID 81337774

IUPAC3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCCOc1ccccc1-n1c(C)c[nH]c1=S
InChIInChI=1S/C12H14N2OS/c1-3-15-11-7-5-4-6-10(11)14-9(2)8-13-12(14)16/h4-8H,3H2,1-2H3,(H,13,16)
InChIKeyKFDPLQARMRGHQD-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.24
Rot. Bonds3

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

3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81337774) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione
PubChem CID81337774
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione
SMILESCCOc1ccccc1-n1c(C)c[nH]c1=S
InChIInChI=1S/C12H14N2OS/c1-3-15-11-7-5-4-6-10(11)14-9(2)8-13-12(14)16/h4-8H,3H2,1-2H3,(H,13,16)
InChIKeyKFDPLQARMRGHQD-UHFFFAOYSA-N
XLogP3.24
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.24
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 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione (CID 81337774) is 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione is CCOc1ccccc1-n1c(C)c[nH]c1=S.
What is the InChIKey of 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is KFDPLQARMRGHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-15-11-7-5-4-6-10(11)14-9(2)8-13-12(14)16/h4-8H,3H2,1-2H3,(H,13,16).
What are the key properties of 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione?
3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 234.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81337774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).