4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide

C21H24N4O2S — CID 2936533

IUPAC4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C21H24N4O2S/c1-2-22-21(28)24-12-9-23(10-13-24)11-14-25-19(26)16-7-3-5-15-6-4-8-17(18(15)16)20(25)27/h3-8H,2,9-14H2,1H3,(H,22,28)
InChIKeyLQVUICBIYAIMCC-UHFFFAOYSA-N
MW396.52 g/mol
LogP1.95
Rot. Bonds4

About 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide

4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide (PubChem CID 2936533) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide
PubChem CID2936533
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C21H24N4O2S/c1-2-22-21(28)24-12-9-23(10-13-24)11-14-25-19(26)16-7-3-5-15-6-4-8-17(18(15)16)20(25)27/h3-8H,2,9-14H2,1H3,(H,22,28)
InChIKeyLQVUICBIYAIMCC-UHFFFAOYSA-N
XLogP1.95
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide (CID 2936533) is 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide?
The InChIKey is LQVUICBIYAIMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-22-21(28)24-12-9-23(10-13-24)11-14-25-19(26)16-7-3-5-15-6-4-8-17(18(15)16)20(25)27/h3-8H,2,9-14H2,1H3,(H,22,28).
What are the key properties of 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide?
4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide has a molecular weight of 396.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 2936533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).