[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate

C17H22N4OS2 — CID 3804860

IUPAC[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)N2N=CCC2c2ccccc2)CC1
InChIInChI=1S/C17H22N4OS2/c1-19-9-11-20(12-10-19)17(23)24-13-16(22)21-15(7-8-18-21)14-5-3-2-4-6-14/h2-6,8,15H,7,9-13H2,1H3
InChIKeyQWWYQXAEEZBEBG-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.21
Rot. Bonds3

About [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate

[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 3804860) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID3804860
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)N2N=CCC2c2ccccc2)CC1
InChIInChI=1S/C17H22N4OS2/c1-19-9-11-20(12-10-19)17(23)24-13-16(22)21-15(7-8-18-21)14-5-3-2-4-6-14/h2-6,8,15H,7,9-13H2,1H3
InChIKeyQWWYQXAEEZBEBG-UHFFFAOYSA-N
XLogP2.21
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate (CID 3804860) is [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)N2N=CCC2c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is QWWYQXAEEZBEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-19-9-11-20(12-10-19)17(23)24-13-16(22)21-15(7-8-18-21)14-5-3-2-4-6-14/h2-6,8,15H,7,9-13H2,1H3.
What are the key properties of [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate?
[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 362.52 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 3804860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).