3-cyclohexyl-4-hexyl-1H-imidazole-2-thione

C15H26N2S — CID 23319750

IUPAC3-cyclohexyl-4-hexyl-1H-imidazole-2-thione
SMILESCCCCCCc1c[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H26N2S/c1-2-3-4-6-11-14-12-16-15(18)17(14)13-9-7-5-8-10-13/h12-13H,2-11H2,1H3,(H,16,18)
InChIKeyCXORHISBPUSUEF-UHFFFAOYSA-N
MW266.45 g/mol
LogP5.17
Rot. Bonds6

About 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione

3-cyclohexyl-4-hexyl-1H-imidazole-2-thione (PubChem CID 23319750) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-hexyl-1H-imidazole-2-thione
PubChem CID23319750
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3-cyclohexyl-4-hexyl-1H-imidazole-2-thione
SMILESCCCCCCc1c[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H26N2S/c1-2-3-4-6-11-14-12-16-15(18)17(14)13-9-7-5-8-10-13/h12-13H,2-11H2,1H3,(H,16,18)
InChIKeyCXORHISBPUSUEF-UHFFFAOYSA-N
XLogP5.17
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclohexyl-4-hexyl-1H-imidazole-2-thione?
The IUPAC name of 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione (CID 23319750) is 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione?
The canonical SMILES for 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione is CCCCCCc1c[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione?
The InChIKey is CXORHISBPUSUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-2-3-4-6-11-14-12-16-15(18)17(14)13-9-7-5-8-10-13/h12-13H,2-11H2,1H3,(H,16,18).
What are the key properties of 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione?
3-cyclohexyl-4-hexyl-1H-imidazole-2-thione has a molecular weight of 266.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-hexyl-1H-imidazole-2-thione is sourced from PubChem (CID 23319750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).