zinc;ethane;lanthanum(3+);tricarbamodithioate

C7H16LaN3S6Zn — CID 175530915

IUPACzinc;ethane;lanthanum(3+);tricarbamodithioate
SMILESNC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[CH2-]C.[CH2-]C.[La+3].[Zn+2]
InChIInChI=1S/2C2H5.3CH3NS2.La.Zn/c2*1-2;3*2-1(3)4;;/h2*1H2,2H3;3*(H3,2,3,4);;/q2*-1;;;;+3;+2/p-3
InChIKeyQMPYBBKMNRMOGM-UHFFFAOYSA-K
MW538.92 g/mol
LogP1.01
Rot. Bonds

About zinc;ethane;lanthanum(3+);tricarbamodithioate

zinc;ethane;lanthanum(3+);tricarbamodithioate (PubChem CID 175530915) has the molecular formula C7H16LaN3S6Zn and a molecular weight of 538.92 g/mol. Its IUPAC name is zinc;ethane;lanthanum(3+);tricarbamodithioate.

Molecular Properties

Compound Namezinc;ethane;lanthanum(3+);tricarbamodithioate
PubChem CID175530915
Molecular FormulaC7H16LaN3S6Zn
Molecular Weight538.92 g/mol
Exact Mass536.80
IUPAC Namezinc;ethane;lanthanum(3+);tricarbamodithioate
SMILESNC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[CH2-]C.[CH2-]C.[La+3].[Zn+2]
InChIInChI=1S/2C2H5.3CH3NS2.La.Zn/c2*1-2;3*2-1(3)4;;/h2*1H2,2H3;3*(H3,2,3,4);;/q2*-1;;;;+3;+2/p-3
InChIKeyQMPYBBKMNRMOGM-UHFFFAOYSA-K
XLogP1.01
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.92
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 175496222
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magnesium dicarbamodithioate
CID 23080754
molybdenum;zinc;carbamodithioate
CID 174974213
bis(carbamodithioic acid);molybdenum(4+);sulfane;tetracarbamodithioate
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bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)
CID 170850378
N-ethylethanamine;manganese(2+);dicarbamodithioate
CID 158567550
disodium;ethanebis(dithioate)
CID 87697624
zinc;ethane;dicarbamothioate
CID 173004155
sodium;2-methyl-N-(2-methylpropyl)propan-1-amine;carbamodithioate
CID 175814248

Frequently Asked Questions

What is the IUPAC name of zinc;ethane;lanthanum(3+);tricarbamodithioate?
The IUPAC name of zinc;ethane;lanthanum(3+);tricarbamodithioate (CID 175530915) is zinc;ethane;lanthanum(3+);tricarbamodithioate.
What is the SMILES notation for zinc;ethane;lanthanum(3+);tricarbamodithioate?
The canonical SMILES for zinc;ethane;lanthanum(3+);tricarbamodithioate is NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[CH2-]C.[CH2-]C.[La+3].[Zn+2].
What is the InChIKey of zinc;ethane;lanthanum(3+);tricarbamodithioate?
The InChIKey is QMPYBBKMNRMOGM-UHFFFAOYSA-K. The full InChI is InChI=1S/2C2H5.3CH3NS2.La.Zn/c2*1-2;3*2-1(3)4;;/h2*1H2,2H3;3*(H3,2,3,4);;/q2*-1;;;;+3;+2/p-3.
What are the key properties of zinc;ethane;lanthanum(3+);tricarbamodithioate?
zinc;ethane;lanthanum(3+);tricarbamodithioate has a molecular weight of 538.92 g/mol, XLogP of 1.01, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethane;lanthanum(3+);tricarbamodithioate is sourced from PubChem (CID 175530915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).