3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione

C15H20N2OS — CID 114943648

IUPAC3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione
SMILESCCOC(C)(C)Cn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C15H20N2OS/c1-4-18-15(2,3)11-17-13(10-16-14(17)19)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,16,19)
InChIKeyVMTCWDCLWAWXLH-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.03
Rot. Bonds5

About 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione

3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 114943648) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione
PubChem CID114943648
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione
SMILESCCOC(C)(C)Cn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C15H20N2OS/c1-4-18-15(2,3)11-17-13(10-16-14(17)19)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,16,19)
InChIKeyVMTCWDCLWAWXLH-UHFFFAOYSA-N
XLogP4.03
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.03
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

3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione
CID 114943651
N,2,2-trimethyl-3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 106276756
4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82943569
3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 62309107
3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 114109212
3-(4-methylsulfanylbutyl)-4-phenyl-1H-imidazole-2-thione
CID 113488112
3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 104764391
3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 55029844
3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 43553869
3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 63550445
4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
CID 80586288
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione
CID 63683423

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione (CID 114943648) is 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione is CCOC(C)(C)Cn1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is VMTCWDCLWAWXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-18-15(2,3)11-17-13(10-16-14(17)19)12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3,(H,16,19).
What are the key properties of 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione?
3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 276.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 114943648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).