calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid

C7H15CaN5S — CID 173084181

IUPACcalcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
SMILESC1N2CN3CN1CN(C2)C3.N#CS.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H12N4.CHNS.Ca.2H/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3;;;/h1-6H2;3H;;;/q;;+2;2*-1
InChIKeyCIMPLDVBBIJFGJ-UHFFFAOYSA-N
MW241.38 g/mol
LogP-0.78
Rot. Bonds

About calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid

calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid (PubChem CID 173084181) has the molecular formula C7H15CaN5S and a molecular weight of 241.38 g/mol. Its IUPAC name is calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid.

Molecular Properties

Compound Namecalcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
PubChem CID173084181
Molecular FormulaC7H15CaN5S
Molecular Weight241.38 g/mol
Exact Mass241.07
IUPAC Namecalcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid
SMILESC1N2CN3CN1CN(C2)C3.N#CS.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H12N4.CHNS.Ca.2H/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3;;;/h1-6H2;3H;;;/q;;+2;2*-1
InChIKeyCIMPLDVBBIJFGJ-UHFFFAOYSA-N
XLogP-0.78
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
The IUPAC name of calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid (CID 173084181) is calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid.
What is the SMILES notation for calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
The canonical SMILES for calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid is C1N2CN3CN1CN(C2)C3.N#CS.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
The InChIKey is CIMPLDVBBIJFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.CHNS.Ca.2H/c1-7-2-9-4-8(1)5-10(3-7)6-9;2-1-3;;;/h1-6H2;3H;;;/q;;+2;2*-1.
What are the key properties of calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid?
calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid has a molecular weight of 241.38 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;thiocyanic acid is sourced from PubChem (CID 173084181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).