trisodium;4-thiocyanatobenzenethiolate

C7H4NNa3S2+2 — CID 145463025

IUPACtrisodium;4-thiocyanatobenzenethiolate
SMILESN#CSc1ccc([S-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C7H5NS2.3Na/c8-5-10-7-3-1-6(9)2-4-7;;;/h1-4,9H;;;/q;3*+1/p-1
InChIKeyBUKHJORZHGTEQX-UHFFFAOYSA-M
MW235.22 g/mol
LogP-6.82
Rot. Bonds1

About trisodium;4-thiocyanatobenzenethiolate

trisodium;4-thiocyanatobenzenethiolate (PubChem CID 145463025) has the molecular formula C7H4NNa3S2+2 and a molecular weight of 235.22 g/mol. Its IUPAC name is trisodium;4-thiocyanatobenzenethiolate.

Molecular Properties

Compound Nametrisodium;4-thiocyanatobenzenethiolate
PubChem CID145463025
Molecular FormulaC7H4NNa3S2+2
Molecular Weight235.22 g/mol
Exact Mass234.95
IUPAC Nametrisodium;4-thiocyanatobenzenethiolate
SMILESN#CSc1ccc([S-])cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C7H5NS2.3Na/c8-5-10-7-3-1-6(9)2-4-7;;;/h1-4,9H;;;/q;3*+1/p-1
InChIKeyBUKHJORZHGTEQX-UHFFFAOYSA-M
XLogP-6.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-6.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trisodium;4-thiocyanatobenzenethiolate 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 trisodium;4-thiocyanatobenzenethiolate?
The IUPAC name of trisodium;4-thiocyanatobenzenethiolate (CID 145463025) is trisodium;4-thiocyanatobenzenethiolate.
What is the SMILES notation for trisodium;4-thiocyanatobenzenethiolate?
The canonical SMILES for trisodium;4-thiocyanatobenzenethiolate is N#CSc1ccc([S-])cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-thiocyanatobenzenethiolate?
The InChIKey is BUKHJORZHGTEQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NS2.3Na/c8-5-10-7-3-1-6(9)2-4-7;;;/h1-4,9H;;;/q;3*+1/p-1.
What are the key properties of trisodium;4-thiocyanatobenzenethiolate?
trisodium;4-thiocyanatobenzenethiolate has a molecular weight of 235.22 g/mol, XLogP of -6.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-thiocyanatobenzenethiolate is sourced from PubChem (CID 145463025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).