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

C17H16N2O2S — CID 18524150

IUPAC3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2c[nH]c(=S)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-14-7-3-12(4-8-14)16-11-18-17(22)19(16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,22)
InChIKeyVDSSUHQSYGTUAM-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.22
Rot. Bonds4

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

3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 18524150) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID18524150
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2c[nH]c(=S)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-20-14-7-3-12(4-8-14)16-11-18-17(22)19(16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,22)
InChIKeyVDSSUHQSYGTUAM-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

2-(4-bromophenyl)-5-[5-(4-bromophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]-1-(4-methoxyphenyl)pyrrole
CID 86230996
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(4-methoxyphenyl)-4-phenyl-1,3-thiazole-2-thione
CID 741656
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
3-(3-acetylphenyl)-4-(4-methoxyphenyl)-1H-imidazol-2-one
CID 123175085
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)phenyl]-5-methylpyrrole
CID 22387522
4-(2,4-dimethoxyphenyl)-3-methyl-1H-imidazole-2-thione
CID 118671646
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 156612654
3-[1-(4-methoxyphenyl)-5-phenylpyrazol-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 16742301

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione (CID 18524150) is 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione is COc1ccc(-c2c[nH]c(=S)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is VDSSUHQSYGTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-20-14-7-3-12(4-8-14)16-11-18-17(22)19(16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,22).
What are the key properties of 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione?
3,4-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 3,4-bis(4-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 18524150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).