calcium;hydride;thiocyanic acid

C3H5CaN3S3 — CID 173280963

IUPACcalcium;hydride;thiocyanic acid
SMILESN#CS.N#CS.N#CS.[Ca+2].[H-].[H-]
InChIInChI=1S/3CHNS.Ca.2H/c3*2-1-3;;;/h3*3H;;;/q;;;+2;2*-1
InChIKeyRYBXERUAEPKDQR-UHFFFAOYSA-N
MW219.37 g/mol
LogP1.04
Rot. Bonds

About calcium;hydride;thiocyanic acid

calcium;hydride;thiocyanic acid (PubChem CID 173280963) has the molecular formula C3H5CaN3S3 and a molecular weight of 219.37 g/mol. Its IUPAC name is calcium;hydride;thiocyanic acid.

Molecular Properties

Compound Namecalcium;hydride;thiocyanic acid
PubChem CID173280963
Molecular FormulaC3H5CaN3S3
Molecular Weight219.37 g/mol
Exact Mass218.93
IUPAC Namecalcium;hydride;thiocyanic acid
SMILESN#CS.N#CS.N#CS.[Ca+2].[H-].[H-]
InChIInChI=1S/3CHNS.Ca.2H/c3*2-1-3;;;/h3*3H;;;/q;;;+2;2*-1
InChIKeyRYBXERUAEPKDQR-UHFFFAOYSA-N
XLogP1.04
TPSA71.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

molybdenum;thiocyanic acid
CID 87140059
trisodium;hydride;thiocyanic acid
CID 174868626
lithium;hydride;hydron;thiocyanic acid
CID 174838780
octanonacontasodium;thiocyanic acid
CID 173362917
methane;thiocyanic acid
CID 175305426
calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
CID 173084181
azane;gold;thiocyanic acid
CID 87960821
thiocyanic acid;hydrochloride;hydroiodide
CID 172734142
azane;hydron;thiocyanic acid
CID 174791541
azane;cobalt;thiocyanic acid
CID 173339149
azane;thiocyanic acid;zinc
CID 88760762
methanol;thiocyanic acid;dihydrochloride
CID 172721148

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;thiocyanic acid?
The IUPAC name of calcium;hydride;thiocyanic acid (CID 173280963) is calcium;hydride;thiocyanic acid.
What is the SMILES notation for calcium;hydride;thiocyanic acid?
The canonical SMILES for calcium;hydride;thiocyanic acid is N#CS.N#CS.N#CS.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;thiocyanic acid?
The InChIKey is RYBXERUAEPKDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/3CHNS.Ca.2H/c3*2-1-3;;;/h3*3H;;;/q;;;+2;2*-1.
What are the key properties of calcium;hydride;thiocyanic acid?
calcium;hydride;thiocyanic acid has a molecular weight of 219.37 g/mol, XLogP of 1.04, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;thiocyanic acid is sourced from PubChem (CID 173280963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).