1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone

C10H18N2OS — CID 79279882

IUPAC1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCSCC1C
InChIInChI=1S/C10H18N2OS/c1-3-4-11-7-10(13)12-5-6-14-8-9(12)2/h3,9,11H,1,4-8H2,2H3
InChIKeyXHEGTTBXOININE-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.73
Rot. Bonds4

About 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone

1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone (PubChem CID 79279882) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone.

Molecular Properties

Compound Name1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone
PubChem CID79279882
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone
SMILESC=CCNCC(=O)N1CCSCC1C
InChIInChI=1S/C10H18N2OS/c1-3-4-11-7-10(13)12-5-6-14-8-9(12)2/h3,9,11H,1,4-8H2,2H3
InChIKeyXHEGTTBXOININE-UHFFFAOYSA-N
XLogP0.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone?
The IUPAC name of 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone (CID 79279882) is 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone.
What is the SMILES notation for 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone?
The canonical SMILES for 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone is C=CCNCC(=O)N1CCSCC1C.
What is the InChIKey of 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone?
The InChIKey is XHEGTTBXOININE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-3-4-11-7-10(13)12-5-6-14-8-9(12)2/h3,9,11H,1,4-8H2,2H3.
What are the key properties of 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone?
1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone has a molecular weight of 214.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiomorpholin-4-yl)-2-(prop-2-enylamino)ethanone is sourced from PubChem (CID 79279882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).