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

C21H14Cl3N3S — CID 134917438

IUPAC3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl3N3S/c22-15-5-1-13(2-6-15)19-20(14-3-7-16(23)8-4-14)27(21(28)25-19)26-18-11-9-17(24)10-12-18/h1-12,26H,(H,25,28)
InChIKeyZZNDKYWXPBXYIE-UHFFFAOYSA-N
MW446.79 g/mol
LogP7.72
Rot. Bonds4

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

3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione (PubChem CID 134917438) has the molecular formula C21H14Cl3N3S and a molecular weight of 446.79 g/mol. Its IUPAC name is 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione
PubChem CID134917438
Molecular FormulaC21H14Cl3N3S
Molecular Weight446.79 g/mol
Exact Mass445.00
IUPAC Name3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl3N3S/c22-15-5-1-13(2-6-15)19-20(14-3-7-16(23)8-4-14)27(21(28)25-19)26-18-11-9-17(24)10-12-18/h1-12,26H,(H,25,28)
InChIKeyZZNDKYWXPBXYIE-UHFFFAOYSA-N
XLogP7.72
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione (CID 134917438) is 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione is S=c1[nH]c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione?
The InChIKey is ZZNDKYWXPBXYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3S/c22-15-5-1-13(2-6-15)19-20(14-3-7-16(23)8-4-14)27(21(28)25-19)26-18-11-9-17(24)10-12-18/h1-12,26H,(H,25,28).
What are the key properties of 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione?
3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione has a molecular weight of 446.79 g/mol, XLogP of 7.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-4,5-bis(4-chlorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 134917438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).