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

C12H20BrN3S — CID 139124263

IUPAC[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide
SMILESCc1c(C)[n+](C(C)C)c(SC#N)n1C(C)C.[Br-]
InChIInChI=1S/C12H20N3S.BrH/c1-8(2)14-10(5)11(6)15(9(3)4)12(14)16-7-13;/h8-9H,1-6H3;1H/q+1;/p-1
InChIKeyBNTXIQYSJHTZTN-UHFFFAOYSA-M
MW318.28 g/mol
LogP0.13
Rot. Bonds3

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

[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide (PubChem CID 139124263) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide.

Molecular Properties

Compound Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide
PubChem CID139124263
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide
SMILESCc1c(C)[n+](C(C)C)c(SC#N)n1C(C)C.[Br-]
InChIInChI=1S/C12H20N3S.BrH/c1-8(2)14-10(5)11(6)15(9(3)4)12(14)16-7-13;/h8-9H,1-6H3;1H/q+1;/p-1
InChIKeyBNTXIQYSJHTZTN-UHFFFAOYSA-M
XLogP0.13
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.13
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 bromide?
The IUPAC name of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide (CID 139124263) is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide.
What is the SMILES notation for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide?
The canonical SMILES for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide is Cc1c(C)[n+](C(C)C)c(SC#N)n1C(C)C.[Br-].
What is the InChIKey of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide?
The InChIKey is BNTXIQYSJHTZTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N3S.BrH/c1-8(2)14-10(5)11(6)15(9(3)4)12(14)16-7-13;/h8-9H,1-6H3;1H/q+1;/p-1.
What are the key properties of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide?
[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl] thiocyanate bromide has a molecular weight of 318.28 g/mol, XLogP of 0.13, 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 bromide is sourced from PubChem (CID 139124263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).