4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione

C15H27N3S — CID 81335905

IUPAC4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
SMILESCC(C)N1CCC(Cn2c(C(C)(C)C)c[nH]c2=S)C1
InChIInChI=1S/C15H27N3S/c1-11(2)17-7-6-12(9-17)10-18-13(15(3,4)5)8-16-14(18)19/h8,11-12H,6-7,9-10H2,1-5H3,(H,16,19)
InChIKeyNAKKBZPOBXFNDY-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.57
Rot. Bonds3

About 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione

4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione (PubChem CID 81335905) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
PubChem CID81335905
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
SMILESCC(C)N1CCC(Cn2c(C(C)(C)C)c[nH]c2=S)C1
InChIInChI=1S/C15H27N3S/c1-11(2)17-7-6-12(9-17)10-18-13(15(3,4)5)8-16-14(18)19/h8,11-12H,6-7,9-10H2,1-5H3,(H,16,19)
InChIKeyNAKKBZPOBXFNDY-UHFFFAOYSA-N
XLogP3.57
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.57
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

4-ethyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 81336026
4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
CID 66146981
4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione
CID 114106035
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-tert-butyl-1H-imidazole-2-thione
CID 81335237
5-fluoro-6-iodo-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazole-2-thione
CID 66102328
4-tert-butyl-3-(2,2-dimethylpropyl)-1H-imidazole-2-thione
CID 81336000
4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione
CID 81334856
3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862994
3-[2-(1-methylpiperidin-4-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 114516441
4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
CID 104592061
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863566
1-methyl-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
CID 170617047

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione (CID 81335905) is 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione is CC(C)N1CCC(Cn2c(C(C)(C)C)c[nH]c2=S)C1.
What is the InChIKey of 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is NAKKBZPOBXFNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-11(2)17-7-6-12(9-17)10-18-13(15(3,4)5)8-16-14(18)19/h8,11-12H,6-7,9-10H2,1-5H3,(H,16,19).
What are the key properties of 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 281.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).