3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione

C19H14ClFN4S — CID 11165040

IUPAC3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione
SMILESFc1ccc(-c2cn(Cc3ncc[nH]3)c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClFN4S/c20-14-3-7-16(8-4-14)25-17(13-1-5-15(21)6-2-13)11-24(19(25)26)12-18-22-9-10-23-18/h1-11H,12H2,(H,22,23)
InChIKeyNHRQBNPYGQHCDR-UHFFFAOYSA-N
MW384.87 g/mol
LogP5.24
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione

3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione (PubChem CID 11165040) has the molecular formula C19H14ClFN4S and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione
PubChem CID11165040
Molecular FormulaC19H14ClFN4S
Molecular Weight384.87 g/mol
Exact Mass384.06
IUPAC Name3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione
SMILESFc1ccc(-c2cn(Cc3ncc[nH]3)c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClFN4S/c20-14-3-7-16(8-4-14)25-17(13-1-5-15(21)6-2-13)11-24(19(25)26)12-18-22-9-10-23-18/h1-11H,12H2,(H,22,23)
InChIKeyNHRQBNPYGQHCDR-UHFFFAOYSA-N
XLogP5.24
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.24
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-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione (CID 11165040) is 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione is Fc1ccc(-c2cn(Cc3ncc[nH]3)c(=S)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione?
The InChIKey is NHRQBNPYGQHCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4S/c20-14-3-7-16(8-4-14)25-17(13-1-5-15(21)6-2-13)11-24(19(25)26)12-18-22-9-10-23-18/h1-11H,12H2,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione?
3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione has a molecular weight of 384.87 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione is sourced from PubChem (CID 11165040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).