N-ethyl-3,5-dioxopiperazine-1-carbothioamide

C7H11N3O2S — CID 116509206

IUPACN-ethyl-3,5-dioxopiperazine-1-carbothioamide
SMILESCCNC(=S)N1CC(=O)NC(=O)C1
InChIInChI=1S/C7H11N3O2S/c1-2-8-7(13)10-3-5(11)9-6(12)4-10/h2-4H2,1H3,(H,8,13)(H,9,11,12)
InChIKeyFMKRWXNZVIHIJC-UHFFFAOYSA-N
MW201.25 g/mol
LogP-1.16
Rot. Bonds1

About N-ethyl-3,5-dioxopiperazine-1-carbothioamide

N-ethyl-3,5-dioxopiperazine-1-carbothioamide (PubChem CID 116509206) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is N-ethyl-3,5-dioxopiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-3,5-dioxopiperazine-1-carbothioamide
PubChem CID116509206
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC NameN-ethyl-3,5-dioxopiperazine-1-carbothioamide
SMILESCCNC(=S)N1CC(=O)NC(=O)C1
InChIInChI=1S/C7H11N3O2S/c1-2-8-7(13)10-3-5(11)9-6(12)4-10/h2-4H2,1H3,(H,8,13)(H,9,11,12)
InChIKeyFMKRWXNZVIHIJC-UHFFFAOYSA-N
XLogP-1.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-ethyl-3,5-dioxopiperazine-1-carbothioamide?
The IUPAC name of N-ethyl-3,5-dioxopiperazine-1-carbothioamide (CID 116509206) is N-ethyl-3,5-dioxopiperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-3,5-dioxopiperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-3,5-dioxopiperazine-1-carbothioamide is CCNC(=S)N1CC(=O)NC(=O)C1.
What is the InChIKey of N-ethyl-3,5-dioxopiperazine-1-carbothioamide?
The InChIKey is FMKRWXNZVIHIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-2-8-7(13)10-3-5(11)9-6(12)4-10/h2-4H2,1H3,(H,8,13)(H,9,11,12).
What are the key properties of N-ethyl-3,5-dioxopiperazine-1-carbothioamide?
N-ethyl-3,5-dioxopiperazine-1-carbothioamide has a molecular weight of 201.25 g/mol, XLogP of -1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,5-dioxopiperazine-1-carbothioamide is sourced from PubChem (CID 116509206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).