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

C16H14ClN3S — CID 3006068

IUPAC3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccccc2Cl)c1-c1ccccc1
InChIInChI=1S/C16H14ClN3S/c1-11-15(12-7-3-2-4-8-12)20(16(21)18-11)19-14-10-6-5-9-13(14)17/h2-10,19H,1H3,(H,18,21)
InChIKeyJISIRYGSRXQMTR-UHFFFAOYSA-N
MW315.83 g/mol
LogP5.05
Rot. Bonds3

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

3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006068) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
PubChem CID3006068
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccccc2Cl)c1-c1ccccc1
InChIInChI=1S/C16H14ClN3S/c1-11-15(12-7-3-2-4-8-12)20(16(21)18-11)19-14-10-6-5-9-13(14)17/h2-10,19H,1H3,(H,18,21)
InChIKeyJISIRYGSRXQMTR-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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Related Compounds

2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
5-(4-Chlorophenyl)-2-(3,4-dimethylphenyl)-5-ethyl-1,2,4-triazolidine-3-thione
CID 3779856
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006078
5-(4-Chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 3291305
1-(3-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006067
1-(4-Fluoroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006069
5-(3-Bromophenyl)-1-(3-chloroanilino)-4-methyl-imidazole-2-thiol
CID 3006071
5-(4-Bromophenyl)-1-(3-chloroanilino)-4-methyl-imidazole-2-thiol
CID 3006072
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (CID 3006068) is 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2ccccc2Cl)c1-c1ccccc1.
What is the InChIKey of 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is JISIRYGSRXQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-11-15(12-7-3-2-4-8-12)20(16(21)18-11)19-14-10-6-5-9-13(14)17/h2-10,19H,1H3,(H,18,21).
What are the key properties of 3-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
3-(2-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-(2-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).