3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione

C17H16ClN3S — CID 3006090

IUPAC3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-2-15-16(12-7-4-3-5-8-12)21(17(22)19-15)20-14-10-6-9-13(18)11-14/h3-11,20H,2H2,1H3,(H,19,22)
InChIKeyIXRDXZITDYZFOF-UHFFFAOYSA-N
MW329.86 g/mol
LogP5.30
Rot. Bonds4

About 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione

3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006090) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione
PubChem CID3006090
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-2-15-16(12-7-4-3-5-8-12)21(17(22)19-15)20-14-10-6-9-13(18)11-14/h3-11,20H,2H2,1H3,(H,19,22)
InChIKeyIXRDXZITDYZFOF-UHFFFAOYSA-N
XLogP5.30
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.86
LogP ≤ 55.30
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-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione (CID 3006090) is 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione is CCc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1ccccc1.
What is the InChIKey of 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is IXRDXZITDYZFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-2-15-16(12-7-4-3-5-8-12)21(17(22)19-15)20-14-10-6-9-13(18)11-14/h3-11,20H,2H2,1H3,(H,19,22).
What are the key properties of 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione?
3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione has a molecular weight of 329.86 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).