(1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate

C11H18N3S+ — CID 90863990

IUPAC(1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate
SMILESCCCCCCn1cc[n+](C)c1SC#N
InChIInChI=1S/C11H18N3S/c1-3-4-5-6-7-14-9-8-13(2)11(14)15-10-12/h8-9H,3-7H2,1-2H3/q+1
InChIKeyCWJDYIIKOZTFJG-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.47
Rot. Bonds6

About (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate

(1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate (PubChem CID 90863990) has the molecular formula C11H18N3S+ and a molecular weight of 224.35 g/mol. Its IUPAC name is (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate.

Molecular Properties

Compound Name(1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate
PubChem CID90863990
Molecular FormulaC11H18N3S+
Molecular Weight224.35 g/mol
Exact Mass224.12
IUPAC Name(1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate
SMILESCCCCCCn1cc[n+](C)c1SC#N
InChIInChI=1S/C11H18N3S/c1-3-4-5-6-7-14-9-8-13(2)11(14)15-10-12/h8-9H,3-7H2,1-2H3/q+1
InChIKeyCWJDYIIKOZTFJG-UHFFFAOYSA-N
XLogP2.47
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Butylimidazole
CID 61347
1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Octyl-3-methylimidazolium chloride
CID 2734223
1-Butyl-3-methylimidazolium chloride
CID 2734161
1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride
CID 2734227
1-Pentyl-1H-imidazole
CID 529334
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Butyl-2,3-dimethylimidazolium chloride
CID 2734167
1-Decyl-3-methylimidazolium chloride
CID 2734225
1-Hexyl-3-methylimidazolium Iodide
CID 12036651
1-nonyl-1H-imidazole
CID 193906

Frequently Asked Questions

What is the IUPAC name of (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
The IUPAC name of (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate (CID 90863990) is (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate.
What is the SMILES notation for (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
The canonical SMILES for (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate is CCCCCCn1cc[n+](C)c1SC#N.
What is the InChIKey of (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
The InChIKey is CWJDYIIKOZTFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3S/c1-3-4-5-6-7-14-9-8-13(2)11(14)15-10-12/h8-9H,3-7H2,1-2H3/q+1.
What are the key properties of (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
(1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate has a molecular weight of 224.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexyl-3-methylimidazol-3-ium-2-yl) thiocyanate is sourced from PubChem (CID 90863990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).