zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid

C10H21N2S4Zn+ — CID 160652871

IUPACzinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid
SMILESCCN(CC)C(=S)S.CCN(CC)C(=S)[S-].[Zn+2]
InChIInChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-1
InChIKeyRKQOSDAEEGPRER-UHFFFAOYSA-M
MW362.95 g/mol
LogP2.70
Rot. Bonds4

About zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid

zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid (PubChem CID 160652871) has the molecular formula C10H21N2S4Zn+ and a molecular weight of 362.95 g/mol. Its IUPAC name is zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid.

Molecular Properties

Compound Namezinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid
PubChem CID160652871
Molecular FormulaC10H21N2S4Zn+
Molecular Weight362.95 g/mol
Exact Mass360.99
IUPAC Namezinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid
SMILESCCN(CC)C(=S)S.CCN(CC)C(=S)[S-].[Zn+2]
InChIInChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-1
InChIKeyRKQOSDAEEGPRER-UHFFFAOYSA-M
XLogP2.70
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid?
The IUPAC name of zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid (CID 160652871) is zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid.
What is the SMILES notation for zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid?
The canonical SMILES for zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid is CCN(CC)C(=S)S.CCN(CC)C(=S)[S-].[Zn+2].
What is the InChIKey of zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid?
The InChIKey is RKQOSDAEEGPRER-UHFFFAOYSA-M. The full InChI is InChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-1.
What are the key properties of zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid?
zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid has a molecular weight of 362.95 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid is sourced from PubChem (CID 160652871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).