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

C16H14FN3S — CID 3006069

IUPAC3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C16H14FN3S/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)
InChIKeyKBOAPYNKRBIDFX-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.54
Rot. Bonds3

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

3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006069) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
PubChem CID3006069
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C16H14FN3S/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)
InChIKeyKBOAPYNKRBIDFX-UHFFFAOYSA-N
XLogP4.54
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.54
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

5-Methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906079
7-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3978781
1-(4-Fluorophenyl)-3-(4-methylphenyl)thiourea
CID 681190
2-(2,3-Dimethylphenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
CID 2921541
5-Ethyl-2-(4-methylphenyl)-5-phenyl-1,2,4-triazolidine-3-thione
CID 2884412
Hydrazinecarbothioamide, 2-phenyl-N-(phenylmethyl)-
CID 2324360
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
8-Ethyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 749688
8-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 802513
6-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3741616
1-Anilino-3-(3-fluorophenyl)thiourea
CID 2725336

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (CID 3006069) is 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is KBOAPYNKRBIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/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-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione has a molecular weight of 299.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).