3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione

C15H18N2O2S — CID 104764391

IUPAC3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCOC1(Cn2c(-c3ccccc3)c[nH]c2=S)CCOC1
InChIInChI=1S/C15H18N2O2S/c1-18-15(7-8-19-11-15)10-17-13(9-16-14(17)20)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,16,20)
InChIKeyVLRHTAYQXYMVSQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.02
Rot. Bonds4

About 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione

3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione (PubChem CID 104764391) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione
PubChem CID104764391
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCOC1(Cn2c(-c3ccccc3)c[nH]c2=S)CCOC1
InChIInChI=1S/C15H18N2O2S/c1-18-15(7-8-19-11-15)10-17-13(9-16-14(17)20)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,16,20)
InChIKeyVLRHTAYQXYMVSQ-UHFFFAOYSA-N
XLogP3.02
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 33680330
4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 63828641
3-[2-(2,2-difluoroethoxy)ethyl]-4-phenyl-1H-imidazole-2-thione
CID 105905339
3-(2-morpholin-4-ylethyl)-4-phenyl-1H-imidazole-2-thione
CID 43144531
Morpholine;4-phenyl-1,3-dihydroimidazole-2-thione
CID 87549749
1-Benzyl-3-methyl-1-(oxolan-2-ylmethyl)thiourea
CID 4460070
1-(oxolan-2-ylmethyl)-5-phenyl-1H-imidazole-2-thiol
CID 16227492
1-Benzyl-3-(3-methoxypropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 17368877
1-Benzyl-1-(oxolan-2-ylmethyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 17368880
3-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione
CID 25323478
3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione
CID 25323479
1-(2-methoxyethyl)-5-(4-methylphenyl)-1H-imidazole-2-thiol
CID 33678925

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione (CID 104764391) is 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione is COC1(Cn2c(-c3ccccc3)c[nH]c2=S)CCOC1.
What is the InChIKey of 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
The InChIKey is VLRHTAYQXYMVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-18-15(7-8-19-11-15)10-17-13(9-16-14(17)20)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,16,20).
What are the key properties of 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione has a molecular weight of 290.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 104764391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).