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

C12H13FN2OS — CID 66146774

IUPAC3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(c1ccc(F)cc1)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H13FN2OS/c1-8(9-2-4-10(13)5-3-9)15-11(7-16)6-14-12(15)17/h2-6,8,16H,7H2,1H3,(H,14,17)
InChIKeyYVFKZNZGVSFJKI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.79
Rot. Bonds3

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

3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66146774) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66146774
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(c1ccc(F)cc1)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H13FN2OS/c1-8(9-2-4-10(13)5-3-9)15-11(7-16)6-14-12(15)17/h2-6,8,16H,7H2,1H3,(H,14,17)
InChIKeyYVFKZNZGVSFJKI-UHFFFAOYSA-N
XLogP2.79
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.79
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-Hydroxymethyl-2-mercapto-1-benzylimidazole
CID 2779712
3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 171715904
{1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 42281632
[1-(4-chlorobenzyl)-2-mercapto-1H-imidazol-5-yl]methanol
CID 13560349
{1-[1-(4-chlorophenyl)ethyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 66147192
[2-mercapto-1-(4-methylbenzyl)-1H-imidazol-5-yl]methanol
CID 28289717
1-(2-methoxyethyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 33680330
Thiourea, N-[(4-fluorophenyl)methyl]-N'-(2-hydroxyethyl)-
CID 9856008
Thiourea, N-[(2-fluoro-3-methylphenyl)methyl]-N'-(2-hydroxyethyl)-
CID 10444417
N-[(2-Fluorophenyl)methyl]-N'-(2-hydroxyethyl)thiourea
CID 12622952
1-[(2,6-Difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 12992868
(S)-1-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-5-hydroxymethyl-1,3-dihydroimidazole-2-thione
CID 15290000

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66146774) is 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is CC(c1ccc(F)cc1)n1c(CO)c[nH]c1=S.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is YVFKZNZGVSFJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8(9-2-4-10(13)5-3-9)15-11(7-16)6-14-12(15)17/h2-6,8,16H,7H2,1H3,(H,14,17).
What are the key properties of 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 252.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).