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

C13H18N2S2 — CID 81335093

IUPAC4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione
SMILESCC(c1ccsc1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H18N2S2/c1-9(10-5-6-17-8-10)15-11(13(2,3)4)7-14-12(15)16/h5-9H,1-4H3,(H,14,16)
InChIKeyANXNYTTUJHBLJP-UHFFFAOYSA-N
MW266.44 g/mol
LogP4.51
Rot. Bonds2

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

4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione (PubChem CID 81335093) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione
PubChem CID81335093
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione
SMILESCC(c1ccsc1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H18N2S2/c1-9(10-5-6-17-8-10)15-11(13(2,3)4)7-14-12(15)16/h5-9H,1-4H3,(H,14,16)
InChIKeyANXNYTTUJHBLJP-UHFFFAOYSA-N
XLogP4.51
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione (CID 81335093) is 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione is CC(c1ccsc1)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione?
The InChIKey is ANXNYTTUJHBLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-9(10-5-6-17-8-10)15-11(13(2,3)4)7-14-12(15)16/h5-9H,1-4H3,(H,14,16).
What are the key properties of 4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1-thiophen-3-ylethyl)-1H-imidazole-2-thione has a molecular weight of 266.44 g/mol, XLogP of 4.51, 2 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-3-ylethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).