6-methyl-5-oxothiomorpholine-3,4-dicarboxamide

C7H11N3O3S — CID 131727665

IUPAC6-methyl-5-oxothiomorpholine-3,4-dicarboxamide
SMILESCC1SCC(C(N)=O)N(C(N)=O)C1=O
InChIInChI=1S/C7H11N3O3S/c1-3-6(12)10(7(9)13)4(2-14-3)5(8)11/h3-4H,2H2,1H3,(H2,8,11)(H2,9,13)
InChIKeySXLXVAKSPXTQHG-UHFFFAOYSA-N
MW217.25 g/mol
LogP-1.12
Rot. Bonds1

About 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide

6-methyl-5-oxothiomorpholine-3,4-dicarboxamide (PubChem CID 131727665) has the molecular formula C7H11N3O3S and a molecular weight of 217.25 g/mol. Its IUPAC name is 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide.

Molecular Properties

Compound Name6-methyl-5-oxothiomorpholine-3,4-dicarboxamide
PubChem CID131727665
Molecular FormulaC7H11N3O3S
Molecular Weight217.25 g/mol
Exact Mass217.05
IUPAC Name6-methyl-5-oxothiomorpholine-3,4-dicarboxamide
SMILESCC1SCC(C(N)=O)N(C(N)=O)C1=O
InChIInChI=1S/C7H11N3O3S/c1-3-6(12)10(7(9)13)4(2-14-3)5(8)11/h3-4H,2H2,1H3,(H2,8,11)(H2,9,13)
InChIKeySXLXVAKSPXTQHG-UHFFFAOYSA-N
XLogP-1.12
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

S-[2-[[(2S)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate
CID 9948839
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
CID 24952890
N-ethyl-5-oxothiomorpholine-3-carboxamide
CID 91458971
4-Acetylthiomorpholine-3-carboxamide
CID 131112261
4-N-methyl-5-oxothiomorpholine-3,4-dicarboxamide
CID 150152164
S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate
CID 168720659
4-acetyl-N-methylthiomorpholine-3-carboxamide
CID 5254752
5,6,8,8a-Tetrahydroimidazo[5,1-c][1,4]thiazine-1,3-dione
CID 13493896
S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoylamino]ethyl] ethanethioate
CID 22723277
N-(ethylcarbamoyl)-2-thiomorpholin-4-ylpropanamide
CID 53621640
N-(tert-butylcarbamoyl)-2-(2,3-dimethylthiomorpholin-4-yl)acetamide
CID 60324419
N-(cyclopropylcarbamoyl)-2-(2,3-dimethylthiomorpholin-4-yl)acetamide
CID 60324598

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide?
The IUPAC name of 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide (CID 131727665) is 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide.
What is the SMILES notation for 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide?
The canonical SMILES for 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide is CC1SCC(C(N)=O)N(C(N)=O)C1=O.
What is the InChIKey of 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide?
The InChIKey is SXLXVAKSPXTQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S/c1-3-6(12)10(7(9)13)4(2-14-3)5(8)11/h3-4H,2H2,1H3,(H2,8,11)(H2,9,13).
What are the key properties of 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide?
6-methyl-5-oxothiomorpholine-3,4-dicarboxamide has a molecular weight of 217.25 g/mol, XLogP of -1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-oxothiomorpholine-3,4-dicarboxamide is sourced from PubChem (CID 131727665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).