samarium(3+);trithiocyanate;hexahydrate

C3H12N3O6S3Sm — CID 6431940

IUPACsamarium(3+);trithiocyanate;hexahydrate
SMILESN#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.[Sm+3]
InChIInChI=1S/3CHNS.6H2O.Sm/c3*2-1-3;;;;;;;/h3*3H;6*1H2;/q;;;;;;;;;+3/p-3
InChIKeySTBYTDLQXGUSQY-UHFFFAOYSA-K
MW432.71 g/mol
LogP-4.91
Rot. Bonds

About samarium(3+);trithiocyanate;hexahydrate

samarium(3+);trithiocyanate;hexahydrate (PubChem CID 6431940) has the molecular formula C3H12N3O6S3Sm and a molecular weight of 432.71 g/mol. Its IUPAC name is samarium(3+);trithiocyanate;hexahydrate.

Molecular Properties

Compound Namesamarium(3+);trithiocyanate;hexahydrate
PubChem CID6431940
Molecular FormulaC3H12N3O6S3Sm
Molecular Weight432.71 g/mol
Exact Mass433.91
IUPAC Namesamarium(3+);trithiocyanate;hexahydrate
SMILESN#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.[Sm+3]
InChIInChI=1S/3CHNS.6H2O.Sm/c3*2-1-3;;;;;;;/h3*3H;6*1H2;/q;;;;;;;;;+3/p-3
InChIKeySTBYTDLQXGUSQY-UHFFFAOYSA-K
XLogP-4.91
TPSA260.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 5-4.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze samarium(3+);trithiocyanate;hexahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of samarium(3+);trithiocyanate;hexahydrate?
The IUPAC name of samarium(3+);trithiocyanate;hexahydrate (CID 6431940) is samarium(3+);trithiocyanate;hexahydrate.
What is the SMILES notation for samarium(3+);trithiocyanate;hexahydrate?
The canonical SMILES for samarium(3+);trithiocyanate;hexahydrate is N#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.[Sm+3].
What is the InChIKey of samarium(3+);trithiocyanate;hexahydrate?
The InChIKey is STBYTDLQXGUSQY-UHFFFAOYSA-K. The full InChI is InChI=1S/3CHNS.6H2O.Sm/c3*2-1-3;;;;;;;/h3*3H;6*1H2;/q;;;;;;;;;+3/p-3.
What are the key properties of samarium(3+);trithiocyanate;hexahydrate?
samarium(3+);trithiocyanate;hexahydrate has a molecular weight of 432.71 g/mol, XLogP of -4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for samarium(3+);trithiocyanate;hexahydrate is sourced from PubChem (CID 6431940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).