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

C18H18N2O3S — CID 2135732

IUPAC5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1
InChIInChI=1S/C18H18N2O3S/c1-21-14-7-5-13(6-8-14)20-11-15(19-18(20)24)12-4-9-16(22-2)17(10-12)23-3/h4-11H,1-3H3,(H,19,24)
InChIKeyIZLCIVYEZOSGHW-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.23
Rot. Bonds5

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

5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 2135732) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID2135732
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1
InChIInChI=1S/C18H18N2O3S/c1-21-14-7-5-13(6-8-14)20-11-15(19-18(20)24)12-4-9-16(22-2)17(10-12)23-3/h4-11H,1-3H3,(H,19,24)
InChIKeyIZLCIVYEZOSGHW-UHFFFAOYSA-N
XLogP4.23
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione (CID 2135732) is 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione is COc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is IZLCIVYEZOSGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-21-14-7-5-13(6-8-14)20-11-15(19-18(20)24)12-4-9-16(22-2)17(10-12)23-3/h4-11H,1-3H3,(H,19,24).
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione?
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 342.42 g/mol, XLogP of 4.23, 5 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-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2135732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).