bis(diethylamino)methylidene-diethylazanium thiocyanate

C14H30N4S — CID 12626533

IUPACbis(diethylamino)methylidene-diethylazanium thiocyanate
SMILESCCN(CC)C(N(CC)CC)=[N+](CC)CC.N#C[S-]
InChIInChI=1S/C13H30N3.CHNS/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;2-1-3/h7-12H2,1-6H3;3H/q+1;/p-1
InChIKeyBVXFFLCTHBTOSO-UHFFFAOYSA-M
MW286.49 g/mol
LogP2.09
Rot. Bonds6

About bis(diethylamino)methylidene-diethylazanium thiocyanate

bis(diethylamino)methylidene-diethylazanium thiocyanate (PubChem CID 12626533) has the molecular formula C14H30N4S and a molecular weight of 286.49 g/mol. Its IUPAC name is bis(diethylamino)methylidene-diethylazanium thiocyanate.

Molecular Properties

Compound Namebis(diethylamino)methylidene-diethylazanium thiocyanate
PubChem CID12626533
Molecular FormulaC14H30N4S
Molecular Weight286.49 g/mol
Exact Mass286.22
IUPAC Namebis(diethylamino)methylidene-diethylazanium thiocyanate
SMILESCCN(CC)C(N(CC)CC)=[N+](CC)CC.N#C[S-]
InChIInChI=1S/C13H30N3.CHNS/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;2-1-3/h7-12H2,1-6H3;3H/q+1;/p-1
InChIKeyBVXFFLCTHBTOSO-UHFFFAOYSA-M
XLogP2.09
TPSA33.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(diethylamino)methylidene-diethylazanium thiocyanate?
The IUPAC name of bis(diethylamino)methylidene-diethylazanium thiocyanate (CID 12626533) is bis(diethylamino)methylidene-diethylazanium thiocyanate.
What is the SMILES notation for bis(diethylamino)methylidene-diethylazanium thiocyanate?
The canonical SMILES for bis(diethylamino)methylidene-diethylazanium thiocyanate is CCN(CC)C(N(CC)CC)=[N+](CC)CC.N#C[S-].
What is the InChIKey of bis(diethylamino)methylidene-diethylazanium thiocyanate?
The InChIKey is BVXFFLCTHBTOSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N3.CHNS/c1-7-14(8-2)13(15(9-3)10-4)16(11-5)12-6;2-1-3/h7-12H2,1-6H3;3H/q+1;/p-1.
What are the key properties of bis(diethylamino)methylidene-diethylazanium thiocyanate?
bis(diethylamino)methylidene-diethylazanium thiocyanate has a molecular weight of 286.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino)methylidene-diethylazanium thiocyanate is sourced from PubChem (CID 12626533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).