3-dodecyl-1H-imidazole-2-thione

C15H28N2S — CID 11277202

IUPAC3-dodecyl-1H-imidazole-2-thione
SMILESCCCCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C15H28N2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15(17)18/h12,14H,2-11,13H2,1H3,(H,16,18)
InChIKeyXJYWENJNCUVADW-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.47
Rot. Bonds11

About 3-dodecyl-1H-imidazole-2-thione

3-dodecyl-1H-imidazole-2-thione (PubChem CID 11277202) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 3-dodecyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-dodecyl-1H-imidazole-2-thione
PubChem CID11277202
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name3-dodecyl-1H-imidazole-2-thione
SMILESCCCCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C15H28N2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15(17)18/h12,14H,2-11,13H2,1H3,(H,16,18)
InChIKeyXJYWENJNCUVADW-UHFFFAOYSA-N
XLogP5.47
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.47
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-dodecyl-1H-imidazole-2-thione?
The IUPAC name of 3-dodecyl-1H-imidazole-2-thione (CID 11277202) is 3-dodecyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-dodecyl-1H-imidazole-2-thione?
The canonical SMILES for 3-dodecyl-1H-imidazole-2-thione is CCCCCCCCCCCCn1cc[nH]c1=S.
What is the InChIKey of 3-dodecyl-1H-imidazole-2-thione?
The InChIKey is XJYWENJNCUVADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15(17)18/h12,14H,2-11,13H2,1H3,(H,16,18).
What are the key properties of 3-dodecyl-1H-imidazole-2-thione?
3-dodecyl-1H-imidazole-2-thione has a molecular weight of 268.47 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-1H-imidazole-2-thione is sourced from PubChem (CID 11277202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).