zinc bis(N-piperidin-1-ylcarbamodithioate)

C12H22N4S4Zn — CID 163659670

IUPACzinc bis(N-piperidin-1-ylcarbamodithioate)
SMILESS=C([S-])NN1CCCCC1.S=C([S-])NN1CCCCC1.[Zn+2]
InChIInChI=1S/2C6H12N2S2.Zn/c2*9-6(10)7-8-4-2-1-3-5-8;/h2*1-5H2,(H2,7,9,10);/q;;+2/p-2
InChIKeyITHKOPKSZFGRDG-UHFFFAOYSA-L
MW415.99 g/mol
LogP1.61
Rot. Bonds2

About zinc bis(N-piperidin-1-ylcarbamodithioate)

zinc bis(N-piperidin-1-ylcarbamodithioate) (PubChem CID 163659670) has the molecular formula C12H22N4S4Zn and a molecular weight of 415.99 g/mol. Its IUPAC name is zinc bis(N-piperidin-1-ylcarbamodithioate).

Molecular Properties

Compound Namezinc bis(N-piperidin-1-ylcarbamodithioate)
PubChem CID163659670
Molecular FormulaC12H22N4S4Zn
Molecular Weight415.99 g/mol
Exact Mass414.00
IUPAC Namezinc bis(N-piperidin-1-ylcarbamodithioate)
SMILESS=C([S-])NN1CCCCC1.S=C([S-])NN1CCCCC1.[Zn+2]
InChIInChI=1S/2C6H12N2S2.Zn/c2*9-6(10)7-8-4-2-1-3-5-8;/h2*1-5H2,(H2,7,9,10);/q;;+2/p-2
InChIKeyITHKOPKSZFGRDG-UHFFFAOYSA-L
XLogP1.61
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis(N-piperidin-1-ylcarbamodithioate)?
The IUPAC name of zinc bis(N-piperidin-1-ylcarbamodithioate) (CID 163659670) is zinc bis(N-piperidin-1-ylcarbamodithioate).
What is the SMILES notation for zinc bis(N-piperidin-1-ylcarbamodithioate)?
The canonical SMILES for zinc bis(N-piperidin-1-ylcarbamodithioate) is S=C([S-])NN1CCCCC1.S=C([S-])NN1CCCCC1.[Zn+2].
What is the InChIKey of zinc bis(N-piperidin-1-ylcarbamodithioate)?
The InChIKey is ITHKOPKSZFGRDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H12N2S2.Zn/c2*9-6(10)7-8-4-2-1-3-5-8;/h2*1-5H2,(H2,7,9,10);/q;;+2/p-2.
What are the key properties of zinc bis(N-piperidin-1-ylcarbamodithioate)?
zinc bis(N-piperidin-1-ylcarbamodithioate) has a molecular weight of 415.99 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-piperidin-1-ylcarbamodithioate) is sourced from PubChem (CID 163659670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).