4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione

C13H15FN2S — CID 124594674

IUPAC4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2S/c1-3-12-8-15-13(17)16(12)9(2)10-4-6-11(14)7-5-10/h4-9H,3H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyATBGMFSQSUAWNR-VIFPVBQESA-N
MW250.34 g/mol
LogP3.86
Rot. Bonds3

About 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione

4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione (PubChem CID 124594674) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione
PubChem CID124594674
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2S/c1-3-12-8-15-13(17)16(12)9(2)10-4-6-11(14)7-5-10/h4-9H,3H2,1-2H3,(H,15,17)/t9-/m0/s1
InChIKeyATBGMFSQSUAWNR-VIFPVBQESA-N
XLogP3.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.86
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

4-ethyl-3-(3-methylpentan-2-yl)-1H-imidazole-2-thione
CID 81336120
4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione
CID 81335224
4-ethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-imidazole-2-thione
CID 81336281
4-ethyl-3-octan-2-yl-1H-imidazole-2-thione
CID 81336123
3-(2-bromo-4-fluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81339618
4-ethyl-3-(4-fluoro-2-iodophenyl)-1H-imidazole-2-thione
CID 81335592
3-(3,5-difluorophenyl)-4-ethyl-1H-imidazole-2-thione
CID 81338772
4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 81338745
4-ethyl-3-(1-thiophen-2-ylbutyl)-1H-imidazole-2-thione
CID 81336128
3,4-diethyl-1H-imidazole-2-thione
CID 81337784
1-ethyl-6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79284503
4-tert-butyl-3-(1-phenylethyl)-1H-imidazole-2-thione
CID 81339015

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione (CID 124594674) is 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione?
The InChIKey is ATBGMFSQSUAWNR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15FN2S/c1-3-12-8-15-13(17)16(12)9(2)10-4-6-11(14)7-5-10/h4-9H,3H2,1-2H3,(H,15,17)/t9-/m0/s1.
What are the key properties of 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione?
4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione has a molecular weight of 250.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(1S)-1-(4-fluorophenyl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 124594674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).