tetrapropylazanium thiocyanate

C13H28N2S — CID 19875508

IUPACtetrapropylazanium thiocyanate
SMILESCCC[N+](CCC)(CCC)CCC.N#C[S-]
InChIInChI=1S/C12H28N.CHNS/c1-5-9-13(10-6-2,11-7-3)12-8-4;2-1-3/h5-12H2,1-4H3;3H/q+1;/p-1
InChIKeyQWQCHNPMGYGPQE-UHFFFAOYSA-M
MW244.45 g/mol
LogP3.46
Rot. Bonds8

About tetrapropylazanium thiocyanate

tetrapropylazanium thiocyanate (PubChem CID 19875508) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is tetrapropylazanium thiocyanate.

Molecular Properties

Compound Nametetrapropylazanium thiocyanate
PubChem CID19875508
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Nametetrapropylazanium thiocyanate
SMILESCCC[N+](CCC)(CCC)CCC.N#C[S-]
InChIInChI=1S/C12H28N.CHNS/c1-5-9-13(10-6-2,11-7-3)12-8-4;2-1-3/h5-12H2,1-4H3;3H/q+1;/p-1
InChIKeyQWQCHNPMGYGPQE-UHFFFAOYSA-M
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.46
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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Related Compounds

antimony(3+);tetrapropylazanium
CID 18954503
manganese;oxygen(2-);tetrapropylazanium
CID 159090995
tetrakis(oxygen(2-));ruthenium(4+);tetrakis(tetrapropylazanium)
CID 173136039
tetrapropylazanium;bromide;hydrobromide
CID 87689277
docosyl(trimethyl)azanium thiocyanate
CID 88674116
tripropyl-[4-(tripropylazaniumyl)butyl]azanium
CID 86186380
tetrapropylazanium periodate
CID 3020483
cobalt(2+);bis((N-cyano-C-sulfaniumylcarbonimidoyl)sulfanium);tetrapropylazanium
CID 54606891
cyanic acid;tetrapentylazanium
CID 88689750
dihexyl(dipropyl)azanium
CID 23088856
propyl-tri(tetradecyl)azanium
CID 22408967
propyl-tri(undecyl)azanium
CID 54352857

Frequently Asked Questions

What is the IUPAC name of tetrapropylazanium thiocyanate?
The IUPAC name of tetrapropylazanium thiocyanate (CID 19875508) is tetrapropylazanium thiocyanate.
What is the SMILES notation for tetrapropylazanium thiocyanate?
The canonical SMILES for tetrapropylazanium thiocyanate is CCC[N+](CCC)(CCC)CCC.N#C[S-].
What is the InChIKey of tetrapropylazanium thiocyanate?
The InChIKey is QWQCHNPMGYGPQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.CHNS/c1-5-9-13(10-6-2,11-7-3)12-8-4;2-1-3/h5-12H2,1-4H3;3H/q+1;/p-1.
What are the key properties of tetrapropylazanium thiocyanate?
tetrapropylazanium thiocyanate has a molecular weight of 244.45 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapropylazanium thiocyanate is sourced from PubChem (CID 19875508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).