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

C17H16N2O2S — CID 2134297

IUPAC5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1OC
InChIInChI=1S/C17H16N2O2S/c1-20-15-9-8-12(10-16(15)21-2)14-11-19(17(22)18-14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,22)
InChIKeyWVIYJGYAUZWYSO-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.22
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione (PubChem CID 2134297) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione
PubChem CID2134297
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1OC
InChIInChI=1S/C17H16N2O2S/c1-20-15-9-8-12(10-16(15)21-2)14-11-19(17(22)18-14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,22)
InChIKeyWVIYJGYAUZWYSO-UHFFFAOYSA-N
XLogP4.22
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.22
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
1-(2,4-Difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
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
5-(2-methoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 5019385
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
CID 805681
1-(2-Methoxy-phenyl)-4-p-tolyl-1,3-dihydro-imidazole-2-thione
CID 825435
1-(2-methoxyphenyl)-4-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 866327
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)thiourea
CID 948138

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione (CID 2134297) is 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione is COc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione?
The InChIKey is WVIYJGYAUZWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-20-15-9-8-12(10-16(15)21-2)14-11-19(17(22)18-14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,22).
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione?
5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione has a molecular weight of 312.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 2134297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).