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

C16H14BrN3S — CID 3006080

IUPAC3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2cccc(Br)c2)c1-c1ccccc1
InChIInChI=1S/C16H14BrN3S/c1-11-15(12-6-3-2-4-7-12)20(16(21)18-11)19-14-9-5-8-13(17)10-14/h2-10,19H,1H3,(H,18,21)
InChIKeyYIXWYBDMWNGGKZ-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.16
Rot. Bonds3

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

3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006080) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
PubChem CID3006080
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2cccc(Br)c2)c1-c1ccccc1
InChIInChI=1S/C16H14BrN3S/c1-11-15(12-6-3-2-4-7-12)20(16(21)18-11)19-14-9-5-8-13(17)10-14/h2-10,19H,1H3,(H,18,21)
InChIKeyYIXWYBDMWNGGKZ-UHFFFAOYSA-N
XLogP5.16
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.16
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-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (CID 3006080) is 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2cccc(Br)c2)c1-c1ccccc1.
What is the InChIKey of 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is YIXWYBDMWNGGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c1-11-15(12-6-3-2-4-7-12)20(16(21)18-11)19-14-9-5-8-13(17)10-14/h2-10,19H,1H3,(H,18,21).
What are the key properties of 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione has a molecular weight of 360.28 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).