3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

C12H18N2OS — CID 80720519

IUPAC3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CC2CCC1O2
InChIInChI=1S/C12H18N2OS/c1-7(2)10-6-13-12(16)14(10)9-5-8-3-4-11(9)15-8/h6-9,11H,3-5H2,1-2H3,(H,13,16)
InChIKeyMTOCRASBQRMPKK-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.16
Rot. Bonds2

About 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 80720519) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID80720519
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CC2CCC1O2
InChIInChI=1S/C12H18N2OS/c1-7(2)10-6-13-12(16)14(10)9-5-8-3-4-11(9)15-8/h6-9,11H,3-5H2,1-2H3,(H,13,16)
InChIKeyMTOCRASBQRMPKK-UHFFFAOYSA-N
XLogP3.16
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.16
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 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 80720519) is 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1CC2CCC1O2.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is MTOCRASBQRMPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-7(2)10-6-13-12(16)14(10)9-5-8-3-4-11(9)15-8/h6-9,11H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 238.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 80720519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).