4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide

C10H17N3O2S — CID 24692038

IUPAC4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide
SMILESCCN1CCN(CCCC(N)=S)C(=O)C1=O
InChIInChI=1S/C10H17N3O2S/c1-2-12-6-7-13(10(15)9(12)14)5-3-4-8(11)16/h2-7H2,1H3,(H2,11,16)
InChIKeyCDZPEYZLEJUSEL-UHFFFAOYSA-N
MW243.33 g/mol
LogP-0.26
Rot. Bonds5

About 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide

4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide (PubChem CID 24692038) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide
PubChem CID24692038
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide
SMILESCCN1CCN(CCCC(N)=S)C(=O)C1=O
InChIInChI=1S/C10H17N3O2S/c1-2-12-6-7-13(10(15)9(12)14)5-3-4-8(11)16/h2-7H2,1H3,(H2,11,16)
InChIKeyCDZPEYZLEJUSEL-UHFFFAOYSA-N
XLogP-0.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide?
The IUPAC name of 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide (CID 24692038) is 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide.
What is the SMILES notation for 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide?
The canonical SMILES for 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide is CCN1CCN(CCCC(N)=S)C(=O)C1=O.
What is the InChIKey of 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide?
The InChIKey is CDZPEYZLEJUSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-12-6-7-13(10(15)9(12)14)5-3-4-8(11)16/h2-7H2,1H3,(H2,11,16).
What are the key properties of 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide?
4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide has a molecular weight of 243.33 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-2,3-dioxopiperazin-1-yl)butanethioamide is sourced from PubChem (CID 24692038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).