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

C11H18N2OS — CID 81335006

IUPAC4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C11H18N2OS/c1-11(2,3)9-6-12-10(15)13(9)8-4-5-14-7-8/h6,8H,4-5,7H2,1-3H3,(H,12,15)
InChIKeyFKKJXQDTWOEFIC-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.80
Rot. Bonds1

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

4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione (PubChem CID 81335006) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
PubChem CID81335006
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C11H18N2OS/c1-11(2,3)9-6-12-10(15)13(9)8-4-5-14-7-8/h6,8H,4-5,7H2,1-3H3,(H,12,15)
InChIKeyFKKJXQDTWOEFIC-UHFFFAOYSA-N
XLogP2.80
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.80
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

CID 12519159
CID 12519159
CID 81335925
CID 81335925
CID 114126849
CID 114126849
CID 12519162
CID 12519162
CID 12519169
CID 12519169
CID 64862789
CID 64862789
CID 64862790
CID 64862790
CID 64863162
CID 64863162
CID 64863185
CID 64863185
CID 64863740
CID 64863740
CID 64864537
CID 64864537
CID 64864731
CID 64864731

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione (CID 81335006) is 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1C1CCOC1.
What is the InChIKey of 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The InChIKey is FKKJXQDTWOEFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-11(2,3)9-6-12-10(15)13(9)8-4-5-14-7-8/h6,8H,4-5,7H2,1-3H3,(H,12,15).
What are the key properties of 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione has a molecular weight of 226.34 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(oxolan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).