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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Related Compounds

N-ethylpiperazine-1-carbothioamide
CID 13077529
N-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]acetamide
CID 66084386
3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide
CID 130948819
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
4-(2-ethylbutanoyl)piperazine-2,6-dione
CID 66084705
4-propanimidoylpiperazine-2,6-dione
CID 66061276
N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
CID 19687943
N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
(2S)-2-amino-N-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962109
4-[(2S)-2-aminopentanoyl]piperazine-2,6-dione
CID 107569988
4-(3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
CID 66084496
4-(dimethylamino)-N-ethylpiperidine-1-carbothioamide
CID 115583418

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).