bis(4-phenylpiperazine-1-carbodithioate);zinc

C22H26N4S4Zn-2 — CID 50910617

IUPACbis(4-phenylpiperazine-1-carbodithioate);zinc
SMILESS=C([S-])N1CCN(c2ccccc2)CC1.S=C([S-])N1CCN(c2ccccc2)CC1.[Zn]
InChIInChI=1S/2C11H14N2S2.Zn/c2*14-11(15)13-8-6-12(7-9-13)10-4-2-1-3-5-10;/h2*1-5H,6-9H2,(H,14,15);/p-2
InChIKeyPWXYUERGUJVRSH-UHFFFAOYSA-L
MW540.14 g/mol
LogP3.28
Rot. Bonds2

About bis(4-phenylpiperazine-1-carbodithioate);zinc

bis(4-phenylpiperazine-1-carbodithioate);zinc (PubChem CID 50910617) has the molecular formula C22H26N4S4Zn-2 and a molecular weight of 540.14 g/mol. Its IUPAC name is bis(4-phenylpiperazine-1-carbodithioate);zinc.

Molecular Properties

Compound Namebis(4-phenylpiperazine-1-carbodithioate);zinc
PubChem CID50910617
Molecular FormulaC22H26N4S4Zn-2
Molecular Weight540.14 g/mol
Exact Mass538.03
IUPAC Namebis(4-phenylpiperazine-1-carbodithioate);zinc
SMILESS=C([S-])N1CCN(c2ccccc2)CC1.S=C([S-])N1CCN(c2ccccc2)CC1.[Zn]
InChIInChI=1S/2C11H14N2S2.Zn/c2*14-11(15)13-8-6-12(7-9-13)10-4-2-1-3-5-10;/h2*1-5H,6-9H2,(H,14,15);/p-2
InChIKeyPWXYUERGUJVRSH-UHFFFAOYSA-L
XLogP3.28
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.14
LogP ≤ 53.28
H-Bond Donors ≤ 50
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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Related Compounds

copper bis(4-phenylpiperazine-1-carbodithioate)
CID 10875189
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
N-cyclopentyl-4-phenylpiperazine-1-carbothioamide
CID 892113
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
2-oxo-2-(4-phenylpiperazin-1-yl)acetate
CID 2051799
1-fluoro-4-phenylpiperazine
CID 23450926
N'-ethyl-4-phenylpiperazine-1-carboximidamide
CID 55064093
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
cyclopentyl-(4-phenylpiperazin-1-yl)methanimine
CID 63178479
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
1-phenyl-4-prop-1-en-2-yl-1,4-diazepane
CID 123837973
4-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]piperazine-1-carbaldehyde
CID 108530923

Frequently Asked Questions

What is the IUPAC name of bis(4-phenylpiperazine-1-carbodithioate);zinc?
The IUPAC name of bis(4-phenylpiperazine-1-carbodithioate);zinc (CID 50910617) is bis(4-phenylpiperazine-1-carbodithioate);zinc.
What is the SMILES notation for bis(4-phenylpiperazine-1-carbodithioate);zinc?
The canonical SMILES for bis(4-phenylpiperazine-1-carbodithioate);zinc is S=C([S-])N1CCN(c2ccccc2)CC1.S=C([S-])N1CCN(c2ccccc2)CC1.[Zn].
What is the InChIKey of bis(4-phenylpiperazine-1-carbodithioate);zinc?
The InChIKey is PWXYUERGUJVRSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H14N2S2.Zn/c2*14-11(15)13-8-6-12(7-9-13)10-4-2-1-3-5-10;/h2*1-5H,6-9H2,(H,14,15);/p-2.
What are the key properties of bis(4-phenylpiperazine-1-carbodithioate);zinc?
bis(4-phenylpiperazine-1-carbodithioate);zinc has a molecular weight of 540.14 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenylpiperazine-1-carbodithioate);zinc is sourced from PubChem (CID 50910617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).