zinc bis(N-ethyl-N-phenylcarbamodithioate)

C18H20N2S4Zn — CID 6093375

IUPACzinc bis(N-ethyl-N-phenylcarbamodithioate)
SMILESCCN(C(=S)[S-])c1ccccc1.CCN(C(=S)[S-])c1ccccc1.[Zn+2]
InChIInChI=1S/2C9H11NS2.Zn/c2*1-2-10(9(11)12)8-6-4-3-5-7-8;/h2*3-7H,2H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyKMNUDJAXRXUZQS-UHFFFAOYSA-L
MW458.03 g/mol
LogP4.69
Rot. Bonds4

About zinc bis(N-ethyl-N-phenylcarbamodithioate)

zinc bis(N-ethyl-N-phenylcarbamodithioate) (PubChem CID 6093375) has the molecular formula C18H20N2S4Zn and a molecular weight of 458.03 g/mol. Its IUPAC name is zinc bis(N-ethyl-N-phenylcarbamodithioate).

Molecular Properties

Compound Namezinc bis(N-ethyl-N-phenylcarbamodithioate)
PubChem CID6093375
Molecular FormulaC18H20N2S4Zn
Molecular Weight458.03 g/mol
Exact Mass455.98
IUPAC Namezinc bis(N-ethyl-N-phenylcarbamodithioate)
SMILESCCN(C(=S)[S-])c1ccccc1.CCN(C(=S)[S-])c1ccccc1.[Zn+2]
InChIInChI=1S/2C9H11NS2.Zn/c2*1-2-10(9(11)12)8-6-4-3-5-7-8;/h2*3-7H,2H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyKMNUDJAXRXUZQS-UHFFFAOYSA-L
XLogP4.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-N-phenylcarbamodithioate)?
The IUPAC name of zinc bis(N-ethyl-N-phenylcarbamodithioate) (CID 6093375) is zinc bis(N-ethyl-N-phenylcarbamodithioate).
What is the SMILES notation for zinc bis(N-ethyl-N-phenylcarbamodithioate)?
The canonical SMILES for zinc bis(N-ethyl-N-phenylcarbamodithioate) is CCN(C(=S)[S-])c1ccccc1.CCN(C(=S)[S-])c1ccccc1.[Zn+2].
What is the InChIKey of zinc bis(N-ethyl-N-phenylcarbamodithioate)?
The InChIKey is KMNUDJAXRXUZQS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H11NS2.Zn/c2*1-2-10(9(11)12)8-6-4-3-5-7-8;/h2*3-7H,2H2,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of zinc bis(N-ethyl-N-phenylcarbamodithioate)?
zinc bis(N-ethyl-N-phenylcarbamodithioate) has a molecular weight of 458.03 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(N-ethyl-N-phenylcarbamodithioate) is sourced from PubChem (CID 6093375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).