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

C19H19ClN2O4S — CID 2135727

IUPAC3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cc(OC)c(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1Cl
InChIInChI=1S/C19H19ClN2O4S/c1-23-15-6-5-11(7-18(15)26-4)13-10-22(19(27)21-13)14-8-12(20)16(24-2)9-17(14)25-3/h5-10H,1-4H3,(H,21,27)
InChIKeyAKSHGFRGVXEHFG-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.89
Rot. Bonds6

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

3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione (PubChem CID 2135727) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
PubChem CID2135727
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cc(OC)c(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1Cl
InChIInChI=1S/C19H19ClN2O4S/c1-23-15-6-5-11(7-18(15)26-4)13-10-22(19(27)21-13)14-8-12(20)16(24-2)9-17(14)25-3/h5-10H,1-4H3,(H,21,27)
InChIKeyAKSHGFRGVXEHFG-UHFFFAOYSA-N
XLogP4.89
TPSA57.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione (CID 2135727) is 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione is COc1cc(OC)c(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1Cl.
What is the InChIKey of 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is AKSHGFRGVXEHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-23-15-6-5-11(7-18(15)26-4)13-10-22(19(27)21-13)14-8-12(20)16(24-2)9-17(14)25-3/h5-10H,1-4H3,(H,21,27).
What are the key properties of 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione?
3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 406.89 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2135727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).