2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide

C10H15N3O2S — CID 66085469

IUPAC2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CC(=O)NC(=O)C2)CC1
InChIInChI=1S/C10H15N3O2S/c11-7(16)3-10(1-2-10)6-13-4-8(14)12-9(15)5-13/h1-6H2,(H2,11,16)(H,12,14,15)
InChIKeyDWEIYHQUPCBMLH-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.60
Rot. Bonds4

About 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 66085469) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID66085469
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESNC(=S)CC1(CN2CC(=O)NC(=O)C2)CC1
InChIInChI=1S/C10H15N3O2S/c11-7(16)3-10(1-2-10)6-13-4-8(14)12-9(15)5-13/h1-6H2,(H2,11,16)(H,12,14,15)
InChIKeyDWEIYHQUPCBMLH-UHFFFAOYSA-N
XLogP-0.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide (CID 66085469) is 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide is NC(=S)CC1(CN2CC(=O)NC(=O)C2)CC1.
What is the InChIKey of 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is DWEIYHQUPCBMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c11-7(16)3-10(1-2-10)6-13-4-8(14)12-9(15)5-13/h1-6H2,(H2,11,16)(H,12,14,15).
What are the key properties of 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 241.32 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dioxopiperazin-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 66085469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).