5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione

C11H18N2OS — CID 91446477

IUPAC5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione
SMILESCC=C(C)c1[nH]c(=S)n(C(C)(C)C)c1O
InChIInChI=1S/C11H18N2OS/c1-6-7(2)8-9(14)13(10(15)12-8)11(3,4)5/h6,14H,1-5H3,(H,12,15)
InChIKeyYSFLDIBIHSDKDE-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.43
Rot. Bonds1

About 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione

5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione (PubChem CID 91446477) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione
PubChem CID91446477
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione
SMILESCC=C(C)c1[nH]c(=S)n(C(C)(C)C)c1O
InChIInChI=1S/C11H18N2OS/c1-6-7(2)8-9(14)13(10(15)12-8)11(3,4)5/h6,14H,1-5H3,(H,12,15)
InChIKeyYSFLDIBIHSDKDE-UHFFFAOYSA-N
XLogP3.43
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
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 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione?
The IUPAC name of 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione (CID 91446477) is 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione.
What is the SMILES notation for 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione?
The canonical SMILES for 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione is CC=C(C)c1[nH]c(=S)n(C(C)(C)C)c1O.
What is the InChIKey of 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione?
The InChIKey is YSFLDIBIHSDKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-6-7(2)8-9(14)13(10(15)12-8)11(3,4)5/h6,14H,1-5H3,(H,12,15).
What are the key properties of 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione?
5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione has a molecular weight of 226.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione is sourced from PubChem (CID 91446477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).