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

C18H17ClN2O2S — CID 2134298

IUPAC3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(=S)[nH]2)cc1OC
InChIInChI=1S/C18H17ClN2O2S/c1-11-4-6-13(9-14(11)19)21-10-15(20-18(21)24)12-5-7-16(22-2)17(8-12)23-3/h4-10H,1-3H3,(H,20,24)
InChIKeyLFVUICAKDZWBBC-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.18
Rot. Bonds4

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

3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione (PubChem CID 2134298) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
PubChem CID2134298
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(=S)[nH]2)cc1OC
InChIInChI=1S/C18H17ClN2O2S/c1-11-4-6-13(9-14(11)19)21-10-15(20-18(21)24)12-5-7-16(22-2)17(8-12)23-3/h4-10H,1-3H3,(H,20,24)
InChIKeyLFVUICAKDZWBBC-UHFFFAOYSA-N
XLogP5.18
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.18
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-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione (CID 2134298) is 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione is COc1ccc(-c2cn(-c3ccc(C)c(Cl)c3)c(=S)[nH]2)cc1OC.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is LFVUICAKDZWBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-11-4-6-13(9-14(11)19)21-10-15(20-18(21)24)12-5-7-16(22-2)17(8-12)23-3/h4-10H,1-3H3,(H,20,24).
What are the key properties of 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 360.87 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2134298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).