zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)

C8H10N4O2S4Zn — CID 141048340

IUPACzinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)
SMILESNC(=O)CC=NC(=S)[S-].NC(=O)CC=NC(=S)[S-].[Zn+2]
InChIInChI=1S/2C4H6N2OS2.Zn/c2*5-3(7)1-2-6-4(8)9;/h2*2H,1H2,(H2,5,7)(H,8,9);/q;;+2/p-2
InChIKeyXUFORCOVYATIGG-UHFFFAOYSA-L
MW387.85 g/mol
LogP-0.47
Rot. Bonds4

About zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)

zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate) (PubChem CID 141048340) has the molecular formula C8H10N4O2S4Zn and a molecular weight of 387.85 g/mol. Its IUPAC name is zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)
PubChem CID141048340
Molecular FormulaC8H10N4O2S4Zn
Molecular Weight387.85 g/mol
Exact Mass385.90
IUPAC Namezinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)
SMILESNC(=O)CC=NC(=S)[S-].NC(=O)CC=NC(=S)[S-].[Zn+2]
InChIInChI=1S/2C4H6N2OS2.Zn/c2*5-3(7)1-2-6-4(8)9;/h2*2H,1H2,(H2,5,7)(H,8,9);/q;;+2/p-2
InChIKeyXUFORCOVYATIGG-UHFFFAOYSA-L
XLogP-0.47
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(3-amino-3-oxopropylidene)carbamodithioate)?
The IUPAC name of zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate) (CID 141048340) is zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate).
What is the SMILES notation for zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)?
The canonical SMILES for zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate) is NC(=O)CC=NC(=S)[S-].NC(=O)CC=NC(=S)[S-].[Zn+2].
What is the InChIKey of zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)?
The InChIKey is XUFORCOVYATIGG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H6N2OS2.Zn/c2*5-3(7)1-2-6-4(8)9;/h2*2H,1H2,(H2,5,7)(H,8,9);/q;;+2/p-2.
What are the key properties of zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate)?
zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate) has a molecular weight of 387.85 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-(3-amino-3-oxopropylidene)carbamodithioate) is sourced from PubChem (CID 141048340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).