3-octadecyl-1H-imidazole-2-thione

C21H40N2S — CID 91691256

IUPAC3-octadecyl-1H-imidazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C21H40N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21(23)24/h18,20H,2-17,19H2,1H3,(H,22,24)
InChIKeyJUYKPOXKSQNJGG-UHFFFAOYSA-N
MW352.63 g/mol
LogP7.81
Rot. Bonds17

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

3-octadecyl-1H-imidazole-2-thione (PubChem CID 91691256) has the molecular formula C21H40N2S and a molecular weight of 352.63 g/mol. Its IUPAC name is 3-octadecyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-octadecyl-1H-imidazole-2-thione
PubChem CID91691256
Molecular FormulaC21H40N2S
Molecular Weight352.63 g/mol
Exact Mass352.29
IUPAC Name3-octadecyl-1H-imidazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCn1cc[nH]c1=S
InChIInChI=1S/C21H40N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21(23)24/h18,20H,2-17,19H2,1H3,(H,22,24)
InChIKeyJUYKPOXKSQNJGG-UHFFFAOYSA-N
XLogP7.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.63
LogP ≤ 57.81
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-octadecyl-1H-imidazole-2-thione?
The IUPAC name of 3-octadecyl-1H-imidazole-2-thione (CID 91691256) is 3-octadecyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-octadecyl-1H-imidazole-2-thione?
The canonical SMILES for 3-octadecyl-1H-imidazole-2-thione is CCCCCCCCCCCCCCCCCCn1cc[nH]c1=S.
What is the InChIKey of 3-octadecyl-1H-imidazole-2-thione?
The InChIKey is JUYKPOXKSQNJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21(23)24/h18,20H,2-17,19H2,1H3,(H,22,24).
What are the key properties of 3-octadecyl-1H-imidazole-2-thione?
3-octadecyl-1H-imidazole-2-thione has a molecular weight of 352.63 g/mol, XLogP of 7.81, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecyl-1H-imidazole-2-thione is sourced from PubChem (CID 91691256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).