4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide

C13H16N4O2S — CID 66067353

IUPAC4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H16N4O2S/c1-2-10-13(19)16-11(18)7-17(10)6-8-3-4-15-9(5-8)12(14)20/h3-5,10H,2,6-7H2,1H3,(H2,14,20)(H,16,18,19)
InChIKeyHQAJNGWSZOYJCJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.05
Rot. Bonds4

About 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide

4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 66067353) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID66067353
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H16N4O2S/c1-2-10-13(19)16-11(18)7-17(10)6-8-3-4-15-9(5-8)12(14)20/h3-5,10H,2,6-7H2,1H3,(H2,14,20)(H,16,18,19)
InChIKeyHQAJNGWSZOYJCJ-UHFFFAOYSA-N
XLogP-0.05
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.05
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (CID 66067353) is 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is CCC1C(=O)NC(=O)CN1Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is HQAJNGWSZOYJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-10-13(19)16-11(18)7-17(10)6-8-3-4-15-9(5-8)12(14)20/h3-5,10H,2,6-7H2,1H3,(H2,14,20)(H,16,18,19).
What are the key properties of 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 292.36 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 66067353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).