4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide

C13H13N3O3S — CID 66083827

IUPAC4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CC(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C13H13N3O3S/c14-13(20)9-3-1-8(2-4-9)5-12(19)16-6-10(17)15-11(18)7-16/h1-4H,5-7H2,(H2,14,20)(H,15,17,18)
InChIKeyUYEZYGVCACSVFU-UHFFFAOYSA-N
MW291.33 g/mol
LogP-0.65
Rot. Bonds3

About 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide

4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide (PubChem CID 66083827) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
PubChem CID66083827
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CC(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C13H13N3O3S/c14-13(20)9-3-1-8(2-4-9)5-12(19)16-6-10(17)15-11(18)7-16/h1-4H,5-7H2,(H2,14,20)(H,15,17,18)
InChIKeyUYEZYGVCACSVFU-UHFFFAOYSA-N
XLogP-0.65
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.65
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 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide (CID 66083827) is 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide is NC(=S)c1ccc(CC(=O)N2CC(=O)NC(=O)C2)cc1.
What is the InChIKey of 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The InChIKey is UYEZYGVCACSVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-13(20)9-3-1-8(2-4-9)5-12(19)16-6-10(17)15-11(18)7-16/h1-4H,5-7H2,(H2,14,20)(H,15,17,18).
What are the key properties of 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide?
4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide has a molecular weight of 291.33 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 66083827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).