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

C16H14ClN3S — CID 3006070

IUPAC3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C16H14ClN3S/c1-11-15(12-5-3-2-4-6-12)20(16(21)18-11)19-14-9-7-13(17)8-10-14/h2-10,19H,1H3,(H,18,21)
InChIKeyDGXNPRWRKZQXIR-UHFFFAOYSA-N
MW315.83 g/mol
LogP5.05
Rot. Bonds3

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

3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006070) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
PubChem CID3006070
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C16H14ClN3S/c1-11-15(12-5-3-2-4-6-12)20(16(21)18-11)19-14-9-7-13(17)8-10-14/h2-10,19H,1H3,(H,18,21)
InChIKeyDGXNPRWRKZQXIR-UHFFFAOYSA-N
XLogP5.05
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.83
LogP ≤ 55.05
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)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (CID 3006070) is 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2ccc(Cl)cc2)c1-c1ccccc1.
What is the InChIKey of 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is DGXNPRWRKZQXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-11-15(12-5-3-2-4-6-12)20(16(21)18-11)19-14-9-7-13(17)8-10-14/h2-10,19H,1H3,(H,18,21).
What are the key properties of 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione has a molecular weight of 315.83 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).