1-butyl-3-methylimidazol-3-ium thiocyanate

C9H15N3S — CID 11424151

IUPAC1-butyl-3-methylimidazol-3-ium thiocyanate
SMILESCCCCn1cc[n+](C)c1.N#C[S-]
InChIInChI=1S/C8H15N2.CHNS/c1-3-4-5-10-7-6-9(2)8-10;2-1-3/h6-8H,3-5H2,1-2H3;3H/q+1;/p-1
InChIKeySIXHYMZEOJSYQH-UHFFFAOYSA-M
MW197.31 g/mol
LogP1.13
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium thiocyanate

1-butyl-3-methylimidazol-3-ium thiocyanate (PubChem CID 11424151) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium thiocyanate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium thiocyanate
PubChem CID11424151
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name1-butyl-3-methylimidazol-3-ium thiocyanate
SMILESCCCCn1cc[n+](C)c1.N#C[S-]
InChIInChI=1S/C8H15N2.CHNS/c1-3-4-5-10-7-6-9(2)8-10;2-1-3/h6-8H,3-5H2,1-2H3;3H/q+1;/p-1
InChIKeySIXHYMZEOJSYQH-UHFFFAOYSA-M
XLogP1.13
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-Methylimidazole
CID 1390
Butylimidazole
CID 61347
1,2-Dimethylimidazole
CID 15617
1-Vinylimidazole
CID 66171
1H-Imidazole-1-propanamine
CID 78736
1-Ethyl-3-methylimidazolium chloride
CID 2734160
1-Hexadecyl-3-methylimidazolium Chloride
CID 2734231
1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
CID 11159638
1-Decyl-3-methylimidazolium Bromide
CID 22078297
1-Octyl-3-methylimidazolium chloride
CID 2734223
1-Pentyl-1H-imidazole
CID 529334
1-Butyl-3-methylimidazolium chloride
CID 2734161

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium thiocyanate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium thiocyanate (CID 11424151) is 1-butyl-3-methylimidazol-3-ium thiocyanate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium thiocyanate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium thiocyanate is CCCCn1cc[n+](C)c1.N#C[S-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium thiocyanate?
The InChIKey is SIXHYMZEOJSYQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.CHNS/c1-3-4-5-10-7-6-9(2)8-10;2-1-3/h6-8H,3-5H2,1-2H3;3H/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium thiocyanate?
1-butyl-3-methylimidazol-3-ium thiocyanate has a molecular weight of 197.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium thiocyanate is sourced from PubChem (CID 11424151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).