1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione

C24H28N2S — CID 139044352

IUPAC1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione
SMILESCC(C)Cc1c(Cc2ccccc2)n(C2CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C24H28N2S/c1-18(2)15-22-23(16-19-9-5-3-6-10-19)26(21-13-14-21)24(27)25(22)17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3
InChIKeyNKMNNLJANQYIIE-UHFFFAOYSA-N
MW376.57 g/mol
LogP6.19
Rot. Bonds7

About 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione

1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione (PubChem CID 139044352) has the molecular formula C24H28N2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione.

Molecular Properties

Compound Name1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione
PubChem CID139044352
Molecular FormulaC24H28N2S
Molecular Weight376.57 g/mol
Exact Mass376.20
IUPAC Name1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione
SMILESCC(C)Cc1c(Cc2ccccc2)n(C2CC2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C24H28N2S/c1-18(2)15-22-23(16-19-9-5-3-6-10-19)26(21-13-14-21)24(27)25(22)17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3
InChIKeyNKMNNLJANQYIIE-UHFFFAOYSA-N
XLogP6.19
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-4-(2-methylpropyl)-1-phenyl-3-propylimidazol-2-one
CID 53388584
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
ethane;2-methylpropylbenzene
CID 162200929
1,2,5-tribenzylpyrrole
CID 15072584
8-benzyl-3-propan-2-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 83825755
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
azane;dichloromethane;(2S)-N-methyl-1-phenylpropan-2-amine;hydrate;hydrochloride
CID 173052639
1,3,6-tribenzyl-5-bromopyrimidine-2,4-dione
CID 141136324
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylhydroxylamine
CID 143720504
3-cyclopropyl-5-(2-phenylethyl)-2-propan-2-ylimidazol-4-amine
CID 62880244
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530

Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione?
The IUPAC name of 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione (CID 139044352) is 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione.
What is the SMILES notation for 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione?
The canonical SMILES for 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione is CC(C)Cc1c(Cc2ccccc2)n(C2CC2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione?
The InChIKey is NKMNNLJANQYIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2S/c1-18(2)15-22-23(16-19-9-5-3-6-10-19)26(21-13-14-21)24(27)25(22)17-20-11-7-4-8-12-20/h3-12,18,21H,13-17H2,1-2H3.
What are the key properties of 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione?
1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione has a molecular weight of 376.57 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-3-cyclopropyl-5-(2-methylpropyl)imidazole-2-thione is sourced from PubChem (CID 139044352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).