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

C14H16N2OS — CID 25323479

IUPAC3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1C[C@H]1CCCO1
InChIInChI=1S/C14H16N2OS/c18-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-17-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,15,18)/t12-/m1/s1
InChIKeyBIUAMWCDKXCANE-GFCCVEGCSA-N
MW260.36 g/mol
LogP3.39
Rot. Bonds3

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

3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione (PubChem CID 25323479) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione
PubChem CID25323479
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1C[C@H]1CCCO1
InChIInChI=1S/C14H16N2OS/c18-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-17-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,15,18)/t12-/m1/s1
InChIKeyBIUAMWCDKXCANE-GFCCVEGCSA-N
XLogP3.39
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4767732
1-(2-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
1-(4-Methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2897144
1-(3-Methylphenyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2900918
5-Benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 3546586
5-(2-Phenylethyl)-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4352142
1-(2-methoxyethyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 33680330
4-benzyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3192014
1-[(2-Fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4344234
1-[(2-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7944325
1-[(2-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7944327
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7944846

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione (CID 25323479) is 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione is S=c1[nH]cc(-c2ccccc2)n1C[C@H]1CCCO1.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione?
The InChIKey is BIUAMWCDKXCANE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2OS/c18-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-17-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,15,18)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione?
3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione has a molecular weight of 260.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methyl]-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 25323479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).