3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione

C15H11ClFN3S — CID 3654289

IUPAC3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione
SMILESFc1ccc(-c2c[nH]c(=S)n2Nc2ccccc2Cl)cc1
InChIInChI=1S/C15H11ClFN3S/c16-12-3-1-2-4-13(12)19-20-14(9-18-15(20)21)10-5-7-11(17)8-6-10/h1-9,19H,(H,18,21)
InChIKeyYOIGIIKAUDAUQF-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.88
Rot. Bonds3

About 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione

3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione (PubChem CID 3654289) has the molecular formula C15H11ClFN3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione
PubChem CID3654289
Molecular FormulaC15H11ClFN3S
Molecular Weight319.79 g/mol
Exact Mass319.03
IUPAC Name3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione
SMILESFc1ccc(-c2c[nH]c(=S)n2Nc2ccccc2Cl)cc1
InChIInChI=1S/C15H11ClFN3S/c16-12-3-1-2-4-13(12)19-20-14(9-18-15(20)21)10-5-7-11(17)8-6-10/h1-9,19H,(H,18,21)
InChIKeyYOIGIIKAUDAUQF-UHFFFAOYSA-N
XLogP4.88
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.88
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

1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
N-(2-chlorobenzyl)-N'-(3-fluorophenyl)thiourea
CID 2731424
Hydrazinecarbothioamide, 2-phenyl-N-(phenylmethyl)-
CID 2324360
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
N-(4-chlorophenyl)-N'-(4-fluorobenzyl)thiourea
CID 881449
1-(2-Chlorophenyl)-3-(4-fluorobenzyl)thiourea
CID 883247
1-(4-Chlorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 2105704
1-(3-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006067
1-(2-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006068
1-(4-Fluoroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006069
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)-4-(4-fluorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione (CID 3654289) is 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione is Fc1ccc(-c2c[nH]c(=S)n2Nc2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione?
The InChIKey is YOIGIIKAUDAUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3S/c16-12-3-1-2-4-13(12)19-20-14(9-18-15(20)21)10-5-7-11(17)8-6-10/h1-9,19H,(H,18,21).
What are the key properties of 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione?
3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione has a molecular weight of 319.79 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 3654289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).