3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide

C13H15N3O3S — CID 66084099

IUPAC3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C13H15N3O3S/c14-13(20)9-2-1-3-10(6-9)19-5-4-16-7-11(17)15-12(18)8-16/h1-3,6H,4-5,7-8H2,(H2,14,20)(H,15,17,18)
InChIKeyJHWMIXJPDYKMBX-UHFFFAOYSA-N
MW293.35 g/mol
LogP-0.34
Rot. Bonds5

About 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide

3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 66084099) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID66084099
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C13H15N3O3S/c14-13(20)9-2-1-3-10(6-9)19-5-4-16-7-11(17)15-12(18)8-16/h1-3,6H,4-5,7-8H2,(H2,14,20)(H,15,17,18)
InChIKeyJHWMIXJPDYKMBX-UHFFFAOYSA-N
XLogP-0.34
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
CID 61313300
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880169
3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
CID 63769527
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
CID 43290924

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide (CID 66084099) is 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCN2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is JHWMIXJPDYKMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c14-13(20)9-2-1-3-10(6-9)19-5-4-16-7-11(17)15-12(18)8-16/h1-3,6H,4-5,7-8H2,(H2,14,20)(H,15,17,18).
What are the key properties of 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide?
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 293.35 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 66084099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).