4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione

C11H11FN2S — CID 22428573

IUPAC4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione
SMILESCC1(C)N=C(c2cccc(F)c2)C(=S)N1
InChIInChI=1S/C11H11FN2S/c1-11(2)13-9(10(15)14-11)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,14,15)
InChIKeyPPIPHDSAQBUQHY-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.28
Rot. Bonds1

About 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione

4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione (PubChem CID 22428573) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione
PubChem CID22428573
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione
SMILESCC1(C)N=C(c2cccc(F)c2)C(=S)N1
InChIInChI=1S/C11H11FN2S/c1-11(2)13-9(10(15)14-11)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,14,15)
InChIKeyPPIPHDSAQBUQHY-UHFFFAOYSA-N
XLogP2.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 2151521
3-Phenyl-1,4-diazaspiro[4.6]undec-3-ene-2-thione
CID 16188812
2-isobutyl-2-methyl-5-phenyl-2,3-dihydro-4H-imidazole-4-thione
CID 6621596
3-Phenyl-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 12005139
3-(4-Methylphenyl)-1,4-diazaspiro[4.5]dec-3-ene-2-thione
CID 12005148
2,2-diethyl-5-phenyl-2,3-dihydro-4H-imidazole-4-thione
CID 16188074
3-(4-Methylphenyl)-1,4-diazaspiro[4.4]non-3-ene-2-thione
CID 16188813
8-Ethyl-3-(4-fluorophenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 2151523
3-Phenyl-1,4-diazaspiro[4.4]non-3-ene-2-thione
CID 6621526
3-(4-Methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
CID 12005149
8-Ethyl-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione
CID 22424120
1H-Imidazole, 2,5-dihydro-2,2,5,5-tetramethyl-4-phenyl-
CID 604453

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione?
The IUPAC name of 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione (CID 22428573) is 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione.
What is the SMILES notation for 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione?
The canonical SMILES for 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione is CC1(C)N=C(c2cccc(F)c2)C(=S)N1.
What is the InChIKey of 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione?
The InChIKey is PPIPHDSAQBUQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c1-11(2)13-9(10(15)14-11)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,14,15).
What are the key properties of 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione?
4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione has a molecular weight of 222.29 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2,2-dimethyl-1H-imidazole-5-thione is sourced from PubChem (CID 22428573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).