1-decyl-3-methylimidazol-3-ium thiocyanate

C15H27N3S — CID 23105183

IUPAC1-decyl-3-methylimidazol-3-ium thiocyanate
SMILESCCCCCCCCCCn1cc[n+](C)c1.N#C[S-]
InChIInChI=1S/C14H27N2.CHNS/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;2-1-3/h12-14H,3-11H2,1-2H3;3H/q+1;/p-1
InChIKeyCZFXWKVWRIUNGX-UHFFFAOYSA-M
MW281.47 g/mol
LogP3.47
Rot. Bonds9

About 1-decyl-3-methylimidazol-3-ium thiocyanate

1-decyl-3-methylimidazol-3-ium thiocyanate (PubChem CID 23105183) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 1-decyl-3-methylimidazol-3-ium thiocyanate.

Molecular Properties

Compound Name1-decyl-3-methylimidazol-3-ium thiocyanate
PubChem CID23105183
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name1-decyl-3-methylimidazol-3-ium thiocyanate
SMILESCCCCCCCCCCn1cc[n+](C)c1.N#C[S-]
InChIInChI=1S/C14H27N2.CHNS/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;2-1-3/h12-14H,3-11H2,1-2H3;3H/q+1;/p-1
InChIKeyCZFXWKVWRIUNGX-UHFFFAOYSA-M
XLogP3.47
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.47
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 1-decyl-3-methylimidazol-3-ium thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
CID 87338806
octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
CID 173015539
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
cyanoiminomethylideneazanide;1-decyl-3-methylimidazol-3-ium
CID 140581086
cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium
CID 157240334

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methylimidazol-3-ium thiocyanate?
The IUPAC name of 1-decyl-3-methylimidazol-3-ium thiocyanate (CID 23105183) is 1-decyl-3-methylimidazol-3-ium thiocyanate.
What is the SMILES notation for 1-decyl-3-methylimidazol-3-ium thiocyanate?
The canonical SMILES for 1-decyl-3-methylimidazol-3-ium thiocyanate is CCCCCCCCCCn1cc[n+](C)c1.N#C[S-].
What is the InChIKey of 1-decyl-3-methylimidazol-3-ium thiocyanate?
The InChIKey is CZFXWKVWRIUNGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27N2.CHNS/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;2-1-3/h12-14H,3-11H2,1-2H3;3H/q+1;/p-1.
What are the key properties of 1-decyl-3-methylimidazol-3-ium thiocyanate?
1-decyl-3-methylimidazol-3-ium thiocyanate has a molecular weight of 281.47 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methylimidazol-3-ium thiocyanate is sourced from PubChem (CID 23105183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).