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

C17H16N2O2S — CID 4105278

IUPAC3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-14-7-3-12(4-8-14)16-11-19(17(22)18-16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,22)
InChIKeyODKDXITYOHYPBY-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.22
Rot. Bonds4

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

3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 4105278) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID4105278
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccc(OC)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-14-7-3-12(4-8-14)16-11-19(17(22)18-16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,22)
InChIKeyODKDXITYOHYPBY-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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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione (CID 4105278) is 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione is COc1ccc(-c2cn(-c3ccc(OC)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is ODKDXITYOHYPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-20-14-7-3-12(4-8-14)16-11-19(17(22)18-16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,22).
What are the key properties of 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
3,5-bis(4-methoxyphenyl)-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 3,5-bis(4-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4105278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).