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

C16H13BrClN3S — CID 3006072

IUPAC4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClN3S/c1-10-15(11-5-7-12(17)8-6-11)21(16(22)19-10)20-14-4-2-3-13(18)9-14/h2-9,20H,1H3,(H,19,22)
InChIKeyDEWRFTKZROBFRY-UHFFFAOYSA-N
MW394.73 g/mol
LogP5.81
Rot. Bonds3

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

4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione (PubChem CID 3006072) has the molecular formula C16H13BrClN3S and a molecular weight of 394.73 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione
PubChem CID3006072
Molecular FormulaC16H13BrClN3S
Molecular Weight394.73 g/mol
Exact Mass392.97
IUPAC Name4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H13BrClN3S/c1-10-15(11-5-7-12(17)8-6-11)21(16(22)19-10)20-14-4-2-3-13(18)9-14/h2-9,20H,1H3,(H,19,22)
InChIKeyDEWRFTKZROBFRY-UHFFFAOYSA-N
XLogP5.81
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
1-(3-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006067
1-(2-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006068
5-(3-Bromophenyl)-1-(3-chloroanilino)-4-methyl-imidazole-2-thiol
CID 3006071
1-(3-Chloroanilino)-5-(3-chlorophenyl)-4-methyl-imidazole-2-thiol
CID 3006073
1-(3-Chloroanilino)-5-(4-chlorophenyl)-4-methyl-imidazole-2-thiol
CID 3006074
1-(3-Chloroanilino)-5-methyl-4-phenyl-imidazole-2-thiol
CID 3006076
1-(3-Bromoanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006080
1-(3-Chloro-4-methyl-anilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006081
1-(2,5-Dichloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006082
1-(3-Chloroanilino)-4-ethyl-5-phenyl-imidazole-2-thiol
CID 3006090
1-(3-Chloroanilino)-4,5-diphenyl-imidazole-2-thiol
CID 3006092

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione (CID 3006072) is 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione?
The InChIKey is DEWRFTKZROBFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3S/c1-10-15(11-5-7-12(17)8-6-11)21(16(22)19-10)20-14-4-2-3-13(18)9-14/h2-9,20H,1H3,(H,19,22).
What are the key properties of 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione?
4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione has a molecular weight of 394.73 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(3-chloroanilino)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).