3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide

C13H14N2O3S — CID 64538157

IUPAC3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide
SMILESNC(=S)C(CN1C(=O)COCC1=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S/c14-13(19)10(9-4-2-1-3-5-9)6-15-11(16)7-18-8-12(15)17/h1-5,10H,6-8H2,(H2,14,19)
InChIKeySQPOWYFERRYIMQ-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.44
Rot. Bonds4

About 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide

3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide (PubChem CID 64538157) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide
PubChem CID64538157
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide
SMILESNC(=S)C(CN1C(=O)COCC1=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S/c14-13(19)10(9-4-2-1-3-5-9)6-15-11(16)7-18-8-12(15)17/h1-5,10H,6-8H2,(H2,14,19)
InChIKeySQPOWYFERRYIMQ-UHFFFAOYSA-N
XLogP0.44
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-oxomorpholin-4-yl)-2-phenylpropanethioamide
CID 79468813
4-(2-hydroxy-2-phenylethyl)morpholine-3,5-dione
CID 61328165
3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
CID 64535933
3-(3-methyl-2-oxoimidazolidin-1-yl)-2-phenylpropanethioamide
CID 64535741
3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide
CID 64535938
3-(4,4-dimethylazepan-1-yl)-2-phenylpropanethioamide
CID 65281338
3-[3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpropanethioamide
CID 64536326
3-(4-chloropyrazol-1-yl)-2-phenylpropanethioamide
CID 64537747
4-(benzenecarbonothioyl)morpholine-3,5-dione
CID 165356113
3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylpropanethioamide
CID 79166415
4-(2-hydroxy-2-phenylethyl)morpholin-3-one
CID 79469635
4-(2,3-dihydroxypropyl)morpholine-3,5-dione
CID 66176288

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide?
The IUPAC name of 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide (CID 64538157) is 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide.
What is the SMILES notation for 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide?
The canonical SMILES for 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide is NC(=S)C(CN1C(=O)COCC1=O)c1ccccc1.
What is the InChIKey of 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide?
The InChIKey is SQPOWYFERRYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-13(19)10(9-4-2-1-3-5-9)6-15-11(16)7-18-8-12(15)17/h1-5,10H,6-8H2,(H2,14,19).
What are the key properties of 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide?
3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide has a molecular weight of 278.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide is sourced from PubChem (CID 64538157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).