diethylazanium thiocyanate

C5H12N2S — CID 19875507

IUPACdiethylazanium thiocyanate
SMILESCC[NH2+]CC.N#C[S-]
InChIInChI=1S/C4H11N.CHNS/c1-3-5-4-2;2-1-3/h5H,3-4H2,1-2H3;3H
InChIKeyJIVGDWPJJALVLG-UHFFFAOYSA-N
MW132.23 g/mol
LogP-0.40
Rot. Bonds2

About diethylazanium thiocyanate

diethylazanium thiocyanate (PubChem CID 19875507) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is diethylazanium thiocyanate.

Molecular Properties

Compound Namediethylazanium thiocyanate
PubChem CID19875507
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Namediethylazanium thiocyanate
SMILESCC[NH2+]CC.N#C[S-]
InChIInChI=1S/C4H11N.CHNS/c1-3-5-4-2;2-1-3/h5H,3-4H2,1-2H3;3H
InChIKeyJIVGDWPJJALVLG-UHFFFAOYSA-N
XLogP-0.40
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylazanium thiocyanate?
The IUPAC name of diethylazanium thiocyanate (CID 19875507) is diethylazanium thiocyanate.
What is the SMILES notation for diethylazanium thiocyanate?
The canonical SMILES for diethylazanium thiocyanate is CC[NH2+]CC.N#C[S-].
What is the InChIKey of diethylazanium thiocyanate?
The InChIKey is JIVGDWPJJALVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CHNS/c1-3-5-4-2;2-1-3/h5H,3-4H2,1-2H3;3H.
What are the key properties of diethylazanium thiocyanate?
diethylazanium thiocyanate has a molecular weight of 132.23 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium thiocyanate is sourced from PubChem (CID 19875507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).