5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione

C19H20N2O3S — CID 2135733

IUPAC5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione
SMILESCCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1
InChIInChI=1S/C19H20N2O3S/c1-4-24-15-8-6-14(7-9-15)21-12-16(20-19(21)25)13-5-10-17(22-2)18(11-13)23-3/h5-12H,4H2,1-3H3,(H,20,25)
InChIKeyKNTRTQJGFCKVTM-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.62
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione

5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione (PubChem CID 2135733) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione
PubChem CID2135733
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione
SMILESCCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1
InChIInChI=1S/C19H20N2O3S/c1-4-24-15-8-6-14(7-9-15)21-12-16(20-19(21)25)13-5-10-17(22-2)18(11-13)23-3/h5-12H,4H2,1-3H3,(H,20,25)
InChIKeyKNTRTQJGFCKVTM-UHFFFAOYSA-N
XLogP4.62
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
CID 2134298
4-(3,4-Dimethoxyphenyl)-1-(2,4-dimethylphenyl)-2,3-dihydro-1H-imidazole-2-thione
CID 6621318
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
CID 948138
N-[4-(benzyloxy)phenyl]-N'-methylthiourea
CID 970921
N-(3-chloro-4-fluorophenyl)-N'-(3,4-dimethoxybenzyl)thiourea
CID 1297290
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
1-[(3-Methoxyphenyl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 2444076
1-Benzyl-3-(4-ethoxyphenyl)-1-propylthiourea
CID 2453513
1-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 2508573

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione (CID 2135733) is 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione is CCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is KNTRTQJGFCKVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-24-15-8-6-14(7-9-15)21-12-16(20-19(21)25)13-5-10-17(22-2)18(11-13)23-3/h5-12H,4H2,1-3H3,(H,20,25).
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione?
5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 356.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2135733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).