4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide

C11H17N3O3S — CID 54522125

IUPAC4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide
SMILESCCC(C=S)NC(=O)N1CCN(CC)C(=O)C1=O
InChIInChI=1S/C11H17N3O3S/c1-3-8(7-18)12-11(17)14-6-5-13(4-2)9(15)10(14)16/h7-8H,3-6H2,1-2H3,(H,12,17)
InChIKeyOVEYFGCBZUKIDM-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.17
Rot. Bonds4

About 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide

4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide (PubChem CID 54522125) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide
PubChem CID54522125
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide
SMILESCCC(C=S)NC(=O)N1CCN(CC)C(=O)C1=O
InChIInChI=1S/C11H17N3O3S/c1-3-8(7-18)12-11(17)14-6-5-13(4-2)9(15)10(14)16/h7-8H,3-6H2,1-2H3,(H,12,17)
InChIKeyOVEYFGCBZUKIDM-UHFFFAOYSA-N
XLogP0.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide (CID 54522125) is 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide is CCC(C=S)NC(=O)N1CCN(CC)C(=O)C1=O.
What is the InChIKey of 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide?
The InChIKey is OVEYFGCBZUKIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-8(7-18)12-11(17)14-6-5-13(4-2)9(15)10(14)16/h7-8H,3-6H2,1-2H3,(H,12,17).
What are the key properties of 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide?
4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide has a molecular weight of 271.34 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,3-dioxo-N-(1-sulfanylidenebutan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 54522125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).