3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione

C14H24N2S — CID 64862768

IUPAC3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCCCCCC1
InChIInChI=1S/C14H24N2S/c1-11(2)13-10-15-14(17)16(13)12-8-6-4-3-5-7-9-12/h10-12H,3-9H2,1-2H3,(H,15,17)
InChIKeyATHHYVPWJXTJDK-UHFFFAOYSA-N
MW252.43 g/mol
LogP4.95
Rot. Bonds2

About 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione

3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862768) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862768
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CCCCCCC1
InChIInChI=1S/C14H24N2S/c1-11(2)13-10-15-14(17)16(13)12-8-6-4-3-5-7-9-12/h10-12H,3-9H2,1-2H3,(H,15,17)
InChIKeyATHHYVPWJXTJDK-UHFFFAOYSA-N
XLogP4.95
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione (CID 64862768) is 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1CCCCCCC1.
What is the InChIKey of 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is ATHHYVPWJXTJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-11(2)13-10-15-14(17)16(13)12-8-6-4-3-5-7-9-12/h10-12H,3-9H2,1-2H3,(H,15,17).
What are the key properties of 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione?
3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 252.43 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).