4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione

C17H20FN5S — CID 71117672

IUPAC4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione
SMILESCc1nn(C)cc1CN(C)Cc1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H20FN5S/c1-12-13(10-22(3)20-12)9-21(2)11-16-8-19-17(24)23(16)15-6-4-14(18)5-7-15/h4-8,10H,9,11H2,1-3H3,(H,19,24)
InChIKeyGCGGKLCCCFUUHG-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.35
Rot. Bonds5

About 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione

4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione (PubChem CID 71117672) has the molecular formula C17H20FN5S and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione
PubChem CID71117672
Molecular FormulaC17H20FN5S
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC Name4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione
SMILESCc1nn(C)cc1CN(C)Cc1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H20FN5S/c1-12-13(10-22(3)20-12)9-21(2)11-16-8-19-17(24)23(16)15-6-4-14(18)5-7-15/h4-8,10H,9,11H2,1-3H3,(H,19,24)
InChIKeyGCGGKLCCCFUUHG-UHFFFAOYSA-N
XLogP3.35
TPSA41.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione (CID 71117672) is 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione is Cc1nn(C)cc1CN(C)Cc1c[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione?
The InChIKey is GCGGKLCCCFUUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5S/c1-12-13(10-22(3)20-12)9-21(2)11-16-8-19-17(24)23(16)15-6-4-14(18)5-7-15/h4-8,10H,9,11H2,1-3H3,(H,19,24).
What are the key properties of 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione?
4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione has a molecular weight of 345.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 71117672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).