3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione

C14H18N2O2S — CID 81335367

IUPAC3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione
SMILESCCOc1ccc(OCC)c(-n2cc(C)[nH]c2=S)c1
InChIInChI=1S/C14H18N2O2S/c1-4-17-11-6-7-13(18-5-2)12(8-11)16-9-10(3)15-14(16)19/h6-9H,4-5H2,1-3H3,(H,15,19)
InChIKeyQNDWUUJIYYCJAA-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.64
Rot. Bonds5

About 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione

3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335367) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335367
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione
SMILESCCOc1ccc(OCC)c(-n2cc(C)[nH]c2=S)c1
InChIInChI=1S/C14H18N2O2S/c1-4-17-11-6-7-13(18-5-2)12(8-11)16-9-10(3)15-14(16)19/h6-9H,4-5H2,1-3H3,(H,15,19)
InChIKeyQNDWUUJIYYCJAA-UHFFFAOYSA-N
XLogP3.64
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-diethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 55129787
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CID 760266
1-(2,5-diethoxyphenyl)-3-methylpyrazole
CID 118271097
1-(2,5-diethoxyphenyl)imidazolidine-2,4-dione
CID 79777449
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
1-(2,5-diethoxyphenyl)piperidin-4-one
CID 24711374
(2,5-diethoxyphenyl)boronic acid
CID 45094210
1-(2,5-diethoxyphenyl)-2-ethylpiperazine
CID 64937870
1-(2,5-diethoxyphenyl)-3-methyl-1,4-diazepane
CID 64943477
2-amino-2-[3-(2,5-diethoxyphenyl)imidazol-4-yl]ethanol
CID 114703016
4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
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1-(2,5-diethoxyphenyl)-3-ethyl-3-methylpiperazine
CID 64925766

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione (CID 81335367) is 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione is CCOc1ccc(OCC)c(-n2cc(C)[nH]c2=S)c1.
What is the InChIKey of 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is QNDWUUJIYYCJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-17-11-6-7-13(18-5-2)12(8-11)16-9-10(3)15-14(16)19/h6-9H,4-5H2,1-3H3,(H,15,19).
What are the key properties of 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione?
3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 278.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethoxyphenyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).