tetraethylazanium;thiocyanic acid

C9H21N2S+ — CID 87060166

IUPACtetraethylazanium;thiocyanic acid
SMILESCC[N+](CC)(CC)CC.N#CS
InChIInChI=1S/C8H20N.CHNS/c1-5-9(6-2,7-3)8-4;2-1-3/h5-8H2,1-4H3;3H/q+1;
InChIKeySCSJEBFMSZHPTH-UHFFFAOYSA-N
MW189.35 g/mol
LogP2.28
Rot. Bonds4

About tetraethylazanium;thiocyanic acid

tetraethylazanium;thiocyanic acid (PubChem CID 87060166) has the molecular formula C9H21N2S+ and a molecular weight of 189.35 g/mol. Its IUPAC name is tetraethylazanium;thiocyanic acid.

Molecular Properties

Compound Nametetraethylazanium;thiocyanic acid
PubChem CID87060166
Molecular FormulaC9H21N2S+
Molecular Weight189.35 g/mol
Exact Mass189.14
IUPAC Nametetraethylazanium;thiocyanic acid
SMILESCC[N+](CC)(CC)CC.N#CS
InChIInChI=1S/C8H20N.CHNS/c1-5-9(6-2,7-3)8-4;2-1-3/h5-8H2,1-4H3;3H/q+1;
InChIKeySCSJEBFMSZHPTH-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tetraethylazanium;fluoride;dihydrate
CID 2776564
dicyanoboranuide;tetraethylazanium
CID 90098883
tetraethylazanium hydroxide
CID 6509
iron(2+);tetraethylazanium
CID 159930273
hydroxylamine;tetraethylazanium;hydrate
CID 174752646
bis([(Z)-1,2-dicyano-2-sulfaniumylethenyl]sulfanium);iron(2+);tetraethylazanium
CID 54606892
tris(tetraethylazanium);borate;hydrate
CID 162118496
acetonitrile;oxalate;bis(tetraethylazanium)
CID 173440202
butan-1-ol;thiocyanic acid
CID 172747324
methanol;tetraethylazanium;hydroxide
CID 159654840
methylazanium;tetraethylazanium;chloride;iodide
CID 172809050
methanethioic S-acid;tetraethylazanium
CID 175419188

Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;thiocyanic acid?
The IUPAC name of tetraethylazanium;thiocyanic acid (CID 87060166) is tetraethylazanium;thiocyanic acid.
What is the SMILES notation for tetraethylazanium;thiocyanic acid?
The canonical SMILES for tetraethylazanium;thiocyanic acid is CC[N+](CC)(CC)CC.N#CS.
What is the InChIKey of tetraethylazanium;thiocyanic acid?
The InChIKey is SCSJEBFMSZHPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N.CHNS/c1-5-9(6-2,7-3)8-4;2-1-3/h5-8H2,1-4H3;3H/q+1;.
What are the key properties of tetraethylazanium;thiocyanic acid?
tetraethylazanium;thiocyanic acid has a molecular weight of 189.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;thiocyanic acid is sourced from PubChem (CID 87060166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).