sodium;azane;thiocyanic acid;thiocyanate

C3H5N4NaS3 — CID 172860221

IUPACsodium;azane;thiocyanic acid;thiocyanate
SMILESN.N#CS.N#CS.N#C[S-].[Na+]
InChIInChI=1S/3CHNS.H3N.Na/c3*2-1-3;;/h3*3H;1H3;/q;;;;+1/p-1
InChIKeyZGDPKXCYFYUNCK-UHFFFAOYSA-M
MW216.29 g/mol
LogP-2.03
Rot. Bonds

About sodium;azane;thiocyanic acid;thiocyanate

sodium;azane;thiocyanic acid;thiocyanate (PubChem CID 172860221) has the molecular formula C3H5N4NaS3 and a molecular weight of 216.29 g/mol. Its IUPAC name is sodium;azane;thiocyanic acid;thiocyanate.

Molecular Properties

Compound Namesodium;azane;thiocyanic acid;thiocyanate
PubChem CID172860221
Molecular FormulaC3H5N4NaS3
Molecular Weight216.29 g/mol
Exact Mass215.96
IUPAC Namesodium;azane;thiocyanic acid;thiocyanate
SMILESN.N#CS.N#CS.N#C[S-].[Na+]
InChIInChI=1S/3CHNS.H3N.Na/c3*2-1-3;;/h3*3H;1H3;/q;;;;+1/p-1
InChIKeyZGDPKXCYFYUNCK-UHFFFAOYSA-M
XLogP-2.03
TPSA106.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;azane;thiocyanic acid;thiocyanate?
The IUPAC name of sodium;azane;thiocyanic acid;thiocyanate (CID 172860221) is sodium;azane;thiocyanic acid;thiocyanate.
What is the SMILES notation for sodium;azane;thiocyanic acid;thiocyanate?
The canonical SMILES for sodium;azane;thiocyanic acid;thiocyanate is N.N#CS.N#CS.N#C[S-].[Na+].
What is the InChIKey of sodium;azane;thiocyanic acid;thiocyanate?
The InChIKey is ZGDPKXCYFYUNCK-UHFFFAOYSA-M. The full InChI is InChI=1S/3CHNS.H3N.Na/c3*2-1-3;;/h3*3H;1H3;/q;;;;+1/p-1.
What are the key properties of sodium;azane;thiocyanic acid;thiocyanate?
sodium;azane;thiocyanic acid;thiocyanate has a molecular weight of 216.29 g/mol, XLogP of -2.03, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;thiocyanic acid;thiocyanate is sourced from PubChem (CID 172860221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).