2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione

C14H18N2S — CID 6621596

IUPAC2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione
SMILESCC(C)CC1(C)N=C(c2ccccc2)C(=S)N1
InChIInChI=1S/C14H18N2S/c1-10(2)9-14(3)15-12(13(17)16-14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyJRBMSLQIKQUXAL-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.17
Rot. Bonds3

About 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione

2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione (PubChem CID 6621596) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione.

Molecular Properties

Compound Name2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione
PubChem CID6621596
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione
SMILESCC(C)CC1(C)N=C(c2ccccc2)C(=S)N1
InChIInChI=1S/C14H18N2S/c1-10(2)9-14(3)15-12(13(17)16-14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyJRBMSLQIKQUXAL-UHFFFAOYSA-N
XLogP3.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione?
The IUPAC name of 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione (CID 6621596) is 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione.
What is the SMILES notation for 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione?
The canonical SMILES for 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione is CC(C)CC1(C)N=C(c2ccccc2)C(=S)N1.
What is the InChIKey of 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione?
The InChIKey is JRBMSLQIKQUXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10(2)9-14(3)15-12(13(17)16-14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione?
2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione has a molecular weight of 246.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylpropyl)-4-phenyl-1H-imidazole-5-thione is sourced from PubChem (CID 6621596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).