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

C13H16N4O2S — CID 66067734

IUPAC3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1cccnc1C(N)=S
InChIInChI=1S/C13H16N4O2S/c1-2-9-13(19)16-10(18)7-17(9)6-8-4-3-5-15-11(8)12(14)20/h3-5,9H,2,6-7H2,1H3,(H2,14,20)(H,16,18,19)
InChIKeyGRFADZJWYPINGH-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.05
Rot. Bonds4

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

3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 66067734) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID66067734
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCCC1C(=O)NC(=O)CN1Cc1cccnc1C(N)=S
InChIInChI=1S/C13H16N4O2S/c1-2-9-13(19)16-10(18)7-17(9)6-8-4-3-5-15-11(8)12(14)20/h3-5,9H,2,6-7H2,1H3,(H2,14,20)(H,16,18,19)
InChIKeyGRFADZJWYPINGH-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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Related Compounds

3-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66061134
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067353
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481983
2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 66069084
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66069277
4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione
CID 66068862
3-[(2-ethylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894282
3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 62893281
4-[[2-(aminomethyl)-3-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63602695
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
CID 66069266
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62894984
3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 55128079

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide (CID 66067734) is 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is CCC1C(=O)NC(=O)CN1Cc1cccnc1C(N)=S.
What is the InChIKey of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is GRFADZJWYPINGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-9-13(19)16-10(18)7-17(9)6-8-4-3-5-15-11(8)12(14)20/h3-5,9H,2,6-7H2,1H3,(H2,14,20)(H,16,18,19).
What are the key properties of 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(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 3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 66067734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).