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

C16H19N3O2S2 — CID 4235990

IUPAC[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)N1N=CCC1c1ccccc1
InChIInChI=1S/C16H19N3O2S2/c20-15(12-23-16(22)18-8-10-21-11-9-18)19-14(6-7-17-19)13-4-2-1-3-5-13/h1-5,7,14H,6,8-12H2
InChIKeyQEQBGQIFWJZZQJ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.30
Rot. Bonds3

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

[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate (PubChem CID 4235990) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate
PubChem CID4235990
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate
SMILESO=C(CSC(=S)N1CCOCC1)N1N=CCC1c1ccccc1
InChIInChI=1S/C16H19N3O2S2/c20-15(12-23-16(22)18-8-10-21-11-9-18)19-14(6-7-17-19)13-4-2-1-3-5-13/h1-5,7,14H,6,8-12H2
InChIKeyQEQBGQIFWJZZQJ-UHFFFAOYSA-N
XLogP2.30
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.30
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] morpholine-4-carbodithioate?
The IUPAC name of [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate (CID 4235990) is [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate is O=C(CSC(=S)N1CCOCC1)N1N=CCC1c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate?
The InChIKey is QEQBGQIFWJZZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c20-15(12-23-16(22)18-8-10-21-11-9-18)19-14(6-7-17-19)13-4-2-1-3-5-13/h1-5,7,14H,6,8-12H2.
What are the key properties of [2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate?
[2-oxo-2-(3-phenyl-3,4-dihydropyrazol-2-yl)ethyl] morpholine-4-carbodithioate has a molecular weight of 349.48 g/mol, XLogP of 2.30, 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] morpholine-4-carbodithioate is sourced from PubChem (CID 4235990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).