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

C13H24N2OS — CID 81334614

IUPAC3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCCCCOCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2OS/c1-5-6-8-16-9-7-15-11(13(2,3)4)10-14-12(15)17/h10H,5-9H2,1-4H3,(H,14,17)
InChIKeyYWGMSTIBVNNFNR-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.66
Rot. Bonds6

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

3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione (PubChem CID 81334614) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione
PubChem CID81334614
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCCCCOCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2OS/c1-5-6-8-16-9-7-15-11(13(2,3)4)10-14-12(15)17/h10H,5-9H2,1-4H3,(H,14,17)
InChIKeyYWGMSTIBVNNFNR-UHFFFAOYSA-N
XLogP3.66
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione (CID 81334614) is 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione is CCCCOCCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione?
The InChIKey is YWGMSTIBVNNFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-5-6-8-16-9-7-15-11(13(2,3)4)10-14-12(15)17/h10H,5-9H2,1-4H3,(H,14,17).
What are the key properties of 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione?
3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione has a molecular weight of 256.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).