lithium;N,N'-dicyclohexylmethanediimine;thiocyanate

C14H22LiN3S — CID 87293630

IUPAClithium;N,N'-dicyclohexylmethanediimine;thiocyanate
SMILESC(=NC1CCCCC1)=NC1CCCCC1.N#C[S-].[Li+]
InChIInChI=1S/C13H22N2.CHNS.Li/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1-3;/h12-13H,1-10H2;3H;/q;;+1/p-1
InChIKeyUOSIJCQJYFUWJY-UHFFFAOYSA-M
MW271.36 g/mol
LogP0.84
Rot. Bonds2

About lithium;N,N'-dicyclohexylmethanediimine;thiocyanate

lithium;N,N'-dicyclohexylmethanediimine;thiocyanate (PubChem CID 87293630) has the molecular formula C14H22LiN3S and a molecular weight of 271.36 g/mol. Its IUPAC name is lithium;N,N'-dicyclohexylmethanediimine;thiocyanate.

Molecular Properties

Compound Namelithium;N,N'-dicyclohexylmethanediimine;thiocyanate
PubChem CID87293630
Molecular FormulaC14H22LiN3S
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Namelithium;N,N'-dicyclohexylmethanediimine;thiocyanate
SMILESC(=NC1CCCCC1)=NC1CCCCC1.N#C[S-].[Li+]
InChIInChI=1S/C13H22N2.CHNS.Li/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1-3;/h12-13H,1-10H2;3H;/q;;+1/p-1
InChIKeyUOSIJCQJYFUWJY-UHFFFAOYSA-M
XLogP0.84
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;N,N'-dicyclohexylmethanediimine;thiocyanate?
The IUPAC name of lithium;N,N'-dicyclohexylmethanediimine;thiocyanate (CID 87293630) is lithium;N,N'-dicyclohexylmethanediimine;thiocyanate.
What is the SMILES notation for lithium;N,N'-dicyclohexylmethanediimine;thiocyanate?
The canonical SMILES for lithium;N,N'-dicyclohexylmethanediimine;thiocyanate is C(=NC1CCCCC1)=NC1CCCCC1.N#C[S-].[Li+].
What is the InChIKey of lithium;N,N'-dicyclohexylmethanediimine;thiocyanate?
The InChIKey is UOSIJCQJYFUWJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N2.CHNS.Li/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;2-1-3;/h12-13H,1-10H2;3H;/q;;+1/p-1.
What are the key properties of lithium;N,N'-dicyclohexylmethanediimine;thiocyanate?
lithium;N,N'-dicyclohexylmethanediimine;thiocyanate has a molecular weight of 271.36 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N,N'-dicyclohexylmethanediimine;thiocyanate is sourced from PubChem (CID 87293630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).