4-acetylthiomorpholine-3-carboxamide

C7H12N2O2S — CID 131112261

IUPAC4-acetylthiomorpholine-3-carboxamide
SMILESCC(=O)N1CCSCC1C(N)=O
InChIInChI=1S/C7H12N2O2S/c1-5(10)9-2-3-12-4-6(9)7(8)11/h6H,2-4H2,1H3,(H2,8,11)
InChIKeyBEGUICQKCOGDEI-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.56
Rot. Bonds1

About 4-acetylthiomorpholine-3-carboxamide

4-acetylthiomorpholine-3-carboxamide (PubChem CID 131112261) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-acetylthiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-acetylthiomorpholine-3-carboxamide
PubChem CID131112261
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name4-acetylthiomorpholine-3-carboxamide
SMILESCC(=O)N1CCSCC1C(N)=O
InChIInChI=1S/C7H12N2O2S/c1-5(10)9-2-3-12-4-6(9)7(8)11/h6H,2-4H2,1H3,(H2,8,11)
InChIKeyBEGUICQKCOGDEI-UHFFFAOYSA-N
XLogP-0.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetylthiomorpholine-3-carboxamide?
The IUPAC name of 4-acetylthiomorpholine-3-carboxamide (CID 131112261) is 4-acetylthiomorpholine-3-carboxamide.
What is the SMILES notation for 4-acetylthiomorpholine-3-carboxamide?
The canonical SMILES for 4-acetylthiomorpholine-3-carboxamide is CC(=O)N1CCSCC1C(N)=O.
What is the InChIKey of 4-acetylthiomorpholine-3-carboxamide?
The InChIKey is BEGUICQKCOGDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-5(10)9-2-3-12-4-6(9)7(8)11/h6H,2-4H2,1H3,(H2,8,11).
What are the key properties of 4-acetylthiomorpholine-3-carboxamide?
4-acetylthiomorpholine-3-carboxamide has a molecular weight of 188.25 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylthiomorpholine-3-carboxamide is sourced from PubChem (CID 131112261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).