3-butyl-2-methyl-2,5-diphenylimidazole-4-thione

C20H22N2S — CID 110192395

IUPAC3-butyl-2-methyl-2,5-diphenylimidazole-4-thione
SMILESCCCCN1C(=S)C(c2ccccc2)=NC1(C)c1ccccc1
InChIInChI=1S/C20H22N2S/c1-3-4-15-22-19(23)18(16-11-7-5-8-12-16)21-20(22,2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyGNQXDTVEIIPXEV-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.79
Rot. Bonds5

About 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione

3-butyl-2-methyl-2,5-diphenylimidazole-4-thione (PubChem CID 110192395) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione.

Molecular Properties

Compound Name3-butyl-2-methyl-2,5-diphenylimidazole-4-thione
PubChem CID110192395
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name3-butyl-2-methyl-2,5-diphenylimidazole-4-thione
SMILESCCCCN1C(=S)C(c2ccccc2)=NC1(C)c1ccccc1
InChIInChI=1S/C20H22N2S/c1-3-4-15-22-19(23)18(16-11-7-5-8-12-16)21-20(22,2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKeyGNQXDTVEIIPXEV-UHFFFAOYSA-N
XLogP4.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173308514
3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
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2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
CID 3470648
1-butyl-3-phenylpyrrolidin-3-ol
CID 154183596
1-butyl-3-chloro-3-phenylquinoline-2,4-dione
CID 2780323
1-butyl-2,2-dimethyl-3H-indole
CID 18788042
1-butyl-4,5-dimethyl-2-phenylimidazole
CID 122623668
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CID 15420916

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione?
The IUPAC name of 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione (CID 110192395) is 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione.
What is the SMILES notation for 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione?
The canonical SMILES for 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione is CCCCN1C(=S)C(c2ccccc2)=NC1(C)c1ccccc1.
What is the InChIKey of 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione?
The InChIKey is GNQXDTVEIIPXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-3-4-15-22-19(23)18(16-11-7-5-8-12-16)21-20(22,2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3.
What are the key properties of 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione?
3-butyl-2-methyl-2,5-diphenylimidazole-4-thione has a molecular weight of 322.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methyl-2,5-diphenylimidazole-4-thione is sourced from PubChem (CID 110192395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).