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

C7H10N3S+ — CID 57483577

IUPAC(1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate
SMILESCCn1cc[n+](C)c1SC#N
InChIInChI=1S/C7H10N3S/c1-3-10-5-4-9(2)7(10)11-6-8/h4-5H,3H2,1-2H3/q+1
InChIKeyFCGNGRYGAQVULZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.91
Rot. Bonds2

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

(1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate (PubChem CID 57483577) has the molecular formula C7H10N3S+ and a molecular weight of 168.24 g/mol. Its IUPAC name is (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate.

Molecular Properties

Compound Name(1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate
PubChem CID57483577
Molecular FormulaC7H10N3S+
Molecular Weight168.24 g/mol
Exact Mass168.06
IUPAC Name(1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate
SMILESCCn1cc[n+](C)c1SC#N
InChIInChI=1S/C7H10N3S/c1-3-10-5-4-9(2)7(10)11-6-8/h4-5H,3H2,1-2H3/q+1
InChIKeyFCGNGRYGAQVULZ-UHFFFAOYSA-N
XLogP0.91
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
The IUPAC name of (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate (CID 57483577) is (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate.
What is the SMILES notation for (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
The canonical SMILES for (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate is CCn1cc[n+](C)c1SC#N.
What is the InChIKey of (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
The InChIKey is FCGNGRYGAQVULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N3S/c1-3-10-5-4-9(2)7(10)11-6-8/h4-5H,3H2,1-2H3/q+1.
What are the key properties of (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate?
(1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate has a molecular weight of 168.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-methylimidazol-3-ium-2-yl) thiocyanate is sourced from PubChem (CID 57483577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).