2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide

C13H15N3O2S — CID 116509235

IUPAC2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide
SMILESCCC1C(=O)NC(=O)CN1C(=S)Nc1ccccc1
InChIInChI=1S/C13H15N3O2S/c1-2-10-12(18)15-11(17)8-16(10)13(19)14-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,19)(H,15,17,18)
InChIKeyJDHWKNDFNGJFHE-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.12
Rot. Bonds2

About 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide

2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide (PubChem CID 116509235) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide
PubChem CID116509235
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide
SMILESCCC1C(=O)NC(=O)CN1C(=S)Nc1ccccc1
InChIInChI=1S/C13H15N3O2S/c1-2-10-12(18)15-11(17)8-16(10)13(19)14-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,19)(H,15,17,18)
InChIKeyJDHWKNDFNGJFHE-UHFFFAOYSA-N
XLogP1.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.12
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 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide (CID 116509235) is 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide is CCC1C(=O)NC(=O)CN1C(=S)Nc1ccccc1.
What is the InChIKey of 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide?
The InChIKey is JDHWKNDFNGJFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-10-12(18)15-11(17)8-16(10)13(19)14-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,19)(H,15,17,18).
What are the key properties of 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide?
2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide has a molecular weight of 277.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 116509235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).