3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione

C20H20N2OS — CID 3386402

IUPAC3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H20N2OS/c24-20-21-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)22(20)14-17-12-7-13-23-17/h1-6,8-11,17H,7,12-14H2,(H,21,24)
InChIKeyFQJBXCXAEHYUJJ-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.06
Rot. Bonds4

About 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione

3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione (PubChem CID 3386402) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione
PubChem CID3386402
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H20N2OS/c24-20-21-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)22(20)14-17-12-7-13-23-17/h1-6,8-11,17H,7,12-14H2,(H,21,24)
InChIKeyFQJBXCXAEHYUJJ-UHFFFAOYSA-N
XLogP5.06
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.06
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

7,7-Dimethyl-1-(oxolan-2-ylmethyl)-2-phenyl-2,3,5,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 4527934
N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4767732
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-cyclohexylthiourea
CID 10383204
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
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
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7944848
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7944850

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione (CID 3386402) is 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione is S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione?
The InChIKey is FQJBXCXAEHYUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c24-20-21-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)22(20)14-17-12-7-13-23-17/h1-6,8-11,17H,7,12-14H2,(H,21,24).
What are the key properties of 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione?
3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione has a molecular weight of 336.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-4,5-diphenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3386402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).