2,3-dimethyl-1H-imidazol-3-ium isothiocyanate

C6H9N3S — CID 157316549

IUPAC2,3-dimethyl-1H-imidazol-3-ium isothiocyanate
SMILESCc1[nH]cc[n+]1C.[N-]=C=S
InChIInChI=1S/C5H8N2.CNS/c1-5-6-3-4-7(5)2;2-1-3/h3-4H,1-2H3;/q;-1/p+1
InChIKeyLISYNQHYZJALTF-UHFFFAOYSA-O
MW155.23 g/mol
LogP0.81
Rot. Bonds

About 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate

2,3-dimethyl-1H-imidazol-3-ium isothiocyanate (PubChem CID 157316549) has the molecular formula C6H9N3S and a molecular weight of 155.23 g/mol. Its IUPAC name is 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate.

Molecular Properties

Compound Name2,3-dimethyl-1H-imidazol-3-ium isothiocyanate
PubChem CID157316549
Molecular FormulaC6H9N3S
Molecular Weight155.23 g/mol
Exact Mass155.05
IUPAC Name2,3-dimethyl-1H-imidazol-3-ium isothiocyanate
SMILESCc1[nH]cc[n+]1C.[N-]=C=S
InChIInChI=1S/C5H8N2.CNS/c1-5-6-3-4-7(5)2;2-1-3/h3-4H,1-2H3;/q;-1/p+1
InChIKeyLISYNQHYZJALTF-UHFFFAOYSA-O
XLogP0.81
TPSA41.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate?
The IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate (CID 157316549) is 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate.
What is the SMILES notation for 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate?
The canonical SMILES for 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate is Cc1[nH]cc[n+]1C.[N-]=C=S.
What is the InChIKey of 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate?
The InChIKey is LISYNQHYZJALTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2.CNS/c1-5-6-3-4-7(5)2;2-1-3/h3-4H,1-2H3;/q;-1/p+1.
What are the key properties of 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate?
2,3-dimethyl-1H-imidazol-3-ium isothiocyanate has a molecular weight of 155.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-imidazol-3-ium isothiocyanate is sourced from PubChem (CID 157316549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).