1-Ethyl-3-methylimidazolium thiocyanate

C7H11N3SCAS 331717-63-6169.25 g/mol

Open in Covalent MOL file
NN+NS−
Nitrile

Properties

Molecular formula
C7H11N3S
Molar mass
169.25 g/mol
Exact mass
169.0674 Da
logP
0.35Crippen estimate
Polar surface area
32.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
331717-63-6
SMILES
CCN1C=C[N+](=C1)C.C(#N)[S-]
InChIKey
VASPYXGQVWPGAB-UHFFFAOYSA-M
InChI
InChI=1S/C6H11N2.CHNS/c1-3-8-5-4-7(2)6-8;2-1-3/h4-6H,3H2,1-2H3;3H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-Ethyl-3-methylimidazolium thiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Thiocyanic acid463-56-9Parent compound Sodium thiocyanate540-72-7Salt Ammonium thiocyanate1762-95-4Salt Copper(I) thiocyanate1111-67-7Salt Barium thiocyanate2092-17-3Salt Cobalt(II) thiocyanate3017-60-5Salt Potassium thiocyanate333-20-0Salt Lead(II) thiocyanate592-87-0Salt 1-Ethyl-3-methylimidazolium chloride65039-09-0Salt Mercury(II) thiocyanate592-85-8Salt Silver thiocyanate1701-93-5Salt 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-82-2Salt

Similar compounds

1-Methyl-3-propylimidazolium iodide119171-18-544 % similar 1-Propyl-3-methylimidazolium bromide85100-76-144 % similar 1-Butyl-3-methylimidazolium tetrafluoroborate174501-65-642 % similar 1-Butyl-3-methylimidazolium iodide65039-05-641 % similar 1-Butyl-3-methylimidazolium chloride79917-90-141 % similar 1-Butyl-3-methylimidazolium bromide85100-77-241 % similar 1-Butyl-3-methylimidazolium dicyanamide448245-52-141 % similar 1-Hexyl-3-methylimidazolium tetrafluoroborate244193-50-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,5,6,7-Tetrahydro-2,6-benzothiazolediamine104617-49-4 (S)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole106092-09-5 (6R)-4,5,6,7-Tetrahydro-1,3-benzothiazole-2,6-diamine106092-11-9 1-(2-Thiazolyl)piperazine42270-37-1

Elsewhere

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