benzyl(triethyl)azanium thiocyanate

C14H22N2S — CID 29689

IUPACbenzyl(triethyl)azanium thiocyanate
SMILESCC[N+](CC)(CC)Cc1ccccc1.N#C[S-]
InChIInChI=1S/C13H22N.CHNS/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1-3/h7-11H,4-6,12H2,1-3H3;3H/q+1;/p-1
InChIKeyDBYIPBJRDWQOHF-UHFFFAOYSA-M
MW250.41 g/mol
LogP3.08
Rot. Bonds5

About benzyl(triethyl)azanium thiocyanate

benzyl(triethyl)azanium thiocyanate (PubChem CID 29689) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is benzyl(triethyl)azanium thiocyanate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium thiocyanate
PubChem CID29689
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Namebenzyl(triethyl)azanium thiocyanate
SMILESCC[N+](CC)(CC)Cc1ccccc1.N#C[S-]
InChIInChI=1S/C13H22N.CHNS/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1-3/h7-11H,4-6,12H2,1-3H3;3H/q+1;/p-1
InChIKeyDBYIPBJRDWQOHF-UHFFFAOYSA-M
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium thiocyanate?
The IUPAC name of benzyl(triethyl)azanium thiocyanate (CID 29689) is benzyl(triethyl)azanium thiocyanate.
What is the SMILES notation for benzyl(triethyl)azanium thiocyanate?
The canonical SMILES for benzyl(triethyl)azanium thiocyanate is CC[N+](CC)(CC)Cc1ccccc1.N#C[S-].
What is the InChIKey of benzyl(triethyl)azanium thiocyanate?
The InChIKey is DBYIPBJRDWQOHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.CHNS/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1-3/h7-11H,4-6,12H2,1-3H3;3H/q+1;/p-1.
What are the key properties of benzyl(triethyl)azanium thiocyanate?
benzyl(triethyl)azanium thiocyanate has a molecular weight of 250.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium thiocyanate is sourced from PubChem (CID 29689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).