[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate

C12H20N3S+ — CID 122228484

IUPAC[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate
SMILESCc1c(C)[n+](C(C)C)c(SC#N)n1C(C)C
InChIInChI=1S/C12H20N3S/c1-8(2)14-10(5)11(6)15(9(3)4)12(14)16-7-13/h8-9H,1-6H3/q+1
InChIKeyZLTTYCHUNZKAGX-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.13
Rot. Bonds3

About [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate

[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate (PubChem CID 122228484) has the molecular formula C12H20N3S+ and a molecular weight of 238.38 g/mol. Its IUPAC name is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate.

Molecular Properties

Compound Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate
PubChem CID122228484
Molecular FormulaC12H20N3S+
Molecular Weight238.38 g/mol
Exact Mass238.14
IUPAC Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate
SMILESCc1c(C)[n+](C(C)C)c(SC#N)n1C(C)C
InChIInChI=1S/C12H20N3S/c1-8(2)14-10(5)11(6)15(9(3)4)12(14)16-7-13/h8-9H,1-6H3/q+1
InChIKeyZLTTYCHUNZKAGX-UHFFFAOYSA-N
XLogP3.13
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.13
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'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate?
The IUPAC name of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate (CID 122228484) is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate.
What is the SMILES notation for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate?
The canonical SMILES for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate is Cc1c(C)[n+](C(C)C)c(SC#N)n1C(C)C.
What is the InChIKey of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate?
The InChIKey is ZLTTYCHUNZKAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3S/c1-8(2)14-10(5)11(6)15(9(3)4)12(14)16-7-13/h8-9H,1-6H3/q+1.
What are the key properties of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate?
[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate has a molecular weight of 238.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate is sourced from PubChem (CID 122228484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).