2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide

C11H12N4O2S — CID 114767776

IUPAC2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CC(=O)NC(=O)C2)n1
InChIInChI=1S/C11H12N4O2S/c1-6-2-7(11(12)18)3-8(13-6)15-4-9(16)14-10(17)5-15/h2-3H,4-5H2,1H3,(H2,12,18)(H,14,16,17)
InChIKeyXXVUKEFQDMAJRF-UHFFFAOYSA-N
MW264.31 g/mol
LogP-0.51
Rot. Bonds2

About 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide

2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide (PubChem CID 114767776) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide
PubChem CID114767776
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CC(=O)NC(=O)C2)n1
InChIInChI=1S/C11H12N4O2S/c1-6-2-7(11(12)18)3-8(13-6)15-4-9(16)14-10(17)5-15/h2-3H,4-5H2,1H3,(H2,12,18)(H,14,16,17)
InChIKeyXXVUKEFQDMAJRF-UHFFFAOYSA-N
XLogP-0.51
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 5-0.51
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

2-methyl-6-(2,2,6,6-tetramethylmorpholin-4-yl)pyridine-4-carbothioamide
CID 102743945
1-(4-carbamothioyl-6-methyl-2-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318515
2-(3-hydroxypiperidin-1-yl)-6-methylpyridine-4-carbothioamide
CID 114767338
2-(3,5-dimethylpyrazol-1-yl)-6-methylpyridine-4-carbothioamide
CID 114768027
2-methyl-6-(4-propan-2-ylazepan-1-yl)pyridine-4-carbothioamide
CID 114767724
4-(6-chloro-2-methylpyrimidin-4-yl)piperazine-2,6-dione
CID 66063784
2-[3-(hydroxymethyl)piperidin-1-yl]-6-methylpyridine-4-carbothioamide
CID 114767266
2-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyridine-4-carboxamide
CID 114770305
2-methyl-6-(2-methylpyrrolidin-1-yl)pyridine-4-carbothioamide
CID 114767295
2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide
CID 114768007
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
CID 66085779
2-(4-bromopyrazol-1-yl)-6-methylpyridine-4-carbothioamide
CID 114768034

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide (CID 114767776) is 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(N2CC(=O)NC(=O)C2)n1.
What is the InChIKey of 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide?
The InChIKey is XXVUKEFQDMAJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-6-2-7(11(12)18)3-8(13-6)15-4-9(16)14-10(17)5-15/h2-3H,4-5H2,1H3,(H2,12,18)(H,14,16,17).
What are the key properties of 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide?
2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide has a molecular weight of 264.31 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxopiperazin-1-yl)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114767776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).