(1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate

C7H10N3S+ — CID 175247214

IUPAC(1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate
SMILESC=C[N+]1(SC#N)C=CN(C)C1
InChIInChI=1S/C7H10N3S/c1-3-10(11-6-8)5-4-9(2)7-10/h3-5H,1,7H2,2H3/q+1
InChIKeyYRKXBVOAVRQYMB-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.45
Rot. Bonds2

About (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate

(1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate (PubChem CID 175247214) has the molecular formula C7H10N3S+ and a molecular weight of 168.24 g/mol. Its IUPAC name is (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate.

Molecular Properties

Compound Name(1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate
PubChem CID175247214
Molecular FormulaC7H10N3S+
Molecular Weight168.24 g/mol
Exact Mass168.06
IUPAC Name(1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate
SMILESC=C[N+]1(SC#N)C=CN(C)C1
InChIInChI=1S/C7H10N3S/c1-3-10(11-6-8)5-4-9(2)7-10/h3-5H,1,7H2,2H3/q+1
InChIKeyYRKXBVOAVRQYMB-UHFFFAOYSA-N
XLogP1.45
TPSA27.03 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 ≤ 51.45
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_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate?
The IUPAC name of (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate (CID 175247214) is (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate.
What is the SMILES notation for (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate?
The canonical SMILES for (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate is C=C[N+]1(SC#N)C=CN(C)C1.
What is the InChIKey of (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate?
The InChIKey is YRKXBVOAVRQYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N3S/c1-3-10(11-6-8)5-4-9(2)7-10/h3-5H,1,7H2,2H3/q+1.
What are the key properties of (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate?
(1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate has a molecular weight of 168.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethenyl-3-methyl-2H-imidazol-1-ium-1-yl) thiocyanate is sourced from PubChem (CID 175247214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).