4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione

C14H20N2S2 — CID 81335805

IUPAC4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione
SMILESCC(Cc1cccs1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C14H20N2S2/c1-10(8-11-6-5-7-18-11)16-12(14(2,3)4)9-15-13(16)17/h5-7,9-10H,8H2,1-4H3,(H,15,17)
InChIKeyCMCUOKRNDHELHG-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.71
Rot. Bonds3

About 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione

4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione (PubChem CID 81335805) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione
PubChem CID81335805
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC Name4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione
SMILESCC(Cc1cccs1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C14H20N2S2/c1-10(8-11-6-5-7-18-11)16-12(14(2,3)4)9-15-13(16)17/h5-7,9-10H,8H2,1-4H3,(H,15,17)
InChIKeyCMCUOKRNDHELHG-UHFFFAOYSA-N
XLogP4.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.71
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

2,5-dimethyl-1-(1-thiophen-2-ylpropan-2-yl)pyrrole
CID 60723209
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CID 104836476
5-bromo-6-fluoro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737714
1-methyl-3-propyl-6-(1-thiophen-2-ylpropan-2-yl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79282687
2-methyl-1-(1-thiophen-2-ylpropan-2-yl)piperazine
CID 64930534
3-chloro-5-propan-2-yl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
CID 63385159
3,3-diethyl-1-(1-thiophen-2-ylpropan-2-yl)-1,4-diazepane
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4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione
CID 81336241
3-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864928
4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
CID 104592061
4-(1-thiophen-2-ylpropan-2-yl)morpholine-2,6-dione
CID 63788886
2-methyl-1-[methyl(1-thiophen-2-ylpropan-2-yl)amino]propan-2-ol
CID 79486869

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione (CID 81335805) is 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione is CC(Cc1cccs1)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione?
The InChIKey is CMCUOKRNDHELHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c1-10(8-11-6-5-7-18-11)16-12(14(2,3)4)9-15-13(16)17/h5-7,9-10H,8H2,1-4H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione has a molecular weight of 280.46 g/mol, XLogP of 4.71, 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-thiophen-2-ylpropan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).