3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione

C13H14N2OS — CID 80713444

IUPAC3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1C1CCOC1
InChIInChI=1S/C13H14N2OS/c17-13-14-8-12(10-4-2-1-3-5-10)15(13)11-6-7-16-9-11/h1-5,8,11H,6-7,9H2,(H,14,17)
InChIKeyHCVDPAKSAVBNTM-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.17
Rot. Bonds2

About 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione

3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 80713444) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione
PubChem CID80713444
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1C1CCOC1
InChIInChI=1S/C13H14N2OS/c17-13-14-8-12(10-4-2-1-3-5-10)15(13)11-6-7-16-9-11/h1-5,8,11H,6-7,9H2,(H,14,17)
InChIKeyHCVDPAKSAVBNTM-UHFFFAOYSA-N
XLogP3.17
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.17
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

1-allyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 856143
N-(1-phenylethyl)-4-morpholinecarbothioamide
CID 3516950
5-Hydroxymethyl-2-mercapto-1-benzylimidazole
CID 2779712
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-cyclohexylthiourea
CID 10383204
4-Methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione
CID 44613316
{1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 42281632
[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
methyl (5-phenyl-2-thioxo-2,3-dihydro-1H-imidazol-1-yl)acetate
CID 33680334
N-benzylmorpholine-4-carbothioamide
CID 10014354
1-(2-Methoxyethyl)-4-phenylimidazolidine-2-thione
CID 12803437
3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146774

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione (CID 80713444) is 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione is S=c1[nH]cc(-c2ccccc2)n1C1CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is HCVDPAKSAVBNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c17-13-14-8-12(10-4-2-1-3-5-10)15(13)11-6-7-16-9-11/h1-5,8,11H,6-7,9H2,(H,14,17).
What are the key properties of 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione?
3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 246.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 80713444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).