1-adamantylazanium thiocyanate

C11H18N2S — CID 2777914

IUPAC1-adamantylazanium thiocyanate
SMILESN#C[S-].[NH3+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17N.CHNS/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;2-1-3/h7-9H,1-6,11H2;3H
InChIKeyBPAPVTVPQXGNCC-UHFFFAOYSA-N
MW210.35 g/mol
LogP1.21
Rot. Bonds

About 1-adamantylazanium thiocyanate

1-adamantylazanium thiocyanate (PubChem CID 2777914) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 1-adamantylazanium thiocyanate.

Molecular Properties

Compound Name1-adamantylazanium thiocyanate
PubChem CID2777914
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name1-adamantylazanium thiocyanate
SMILESN#C[S-].[NH3+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H17N.CHNS/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;2-1-3/h7-9H,1-6,11H2;3H
InChIKeyBPAPVTVPQXGNCC-UHFFFAOYSA-N
XLogP1.21
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylazanium thiocyanate?
The IUPAC name of 1-adamantylazanium thiocyanate (CID 2777914) is 1-adamantylazanium thiocyanate.
What is the SMILES notation for 1-adamantylazanium thiocyanate?
The canonical SMILES for 1-adamantylazanium thiocyanate is N#C[S-].[NH3+]C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylazanium thiocyanate?
The InChIKey is BPAPVTVPQXGNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.CHNS/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;2-1-3/h7-9H,1-6,11H2;3H.
What are the key properties of 1-adamantylazanium thiocyanate?
1-adamantylazanium thiocyanate has a molecular weight of 210.35 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylazanium thiocyanate is sourced from PubChem (CID 2777914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).