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

C14H17N3O3S — CID 66085276

IUPAC3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C14H17N3O3S/c15-14(21)10-3-1-4-11(7-10)20-6-2-5-17-8-12(18)16-13(19)9-17/h1,3-4,7H,2,5-6,8-9H2,(H2,15,21)(H,16,18,19)
InChIKeyYINRYUQWQMYACT-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.05
Rot. Bonds6

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

3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 66085276) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
PubChem CID66085276
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCCN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C14H17N3O3S/c15-14(21)10-3-1-4-11(7-10)20-6-2-5-17-8-12(18)16-13(19)9-17/h1,3-4,7H,2,5-6,8-9H2,(H2,15,21)(H,16,18,19)
InChIKeyYINRYUQWQMYACT-UHFFFAOYSA-N
XLogP0.05
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
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
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-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide (CID 66085276) is 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCCN2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is YINRYUQWQMYACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-14(21)10-3-1-4-11(7-10)20-6-2-5-17-8-12(18)16-13(19)9-17/h1,3-4,7H,2,5-6,8-9H2,(H2,15,21)(H,16,18,19).
What are the key properties of 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide?
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 307.38 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 66085276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).