3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide

C13H16N2O3S — CID 106669510

IUPAC3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESNC(=S)C(C(=O)N1CC(O)C(O)C1)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c14-12(19)11(8-4-2-1-3-5-8)13(18)15-6-9(16)10(17)7-15/h1-5,9-11,16-17H,6-7H2,(H2,14,19)
InChIKeyMGQQUPMPJHHKDQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.38
Rot. Bonds3

About 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide

3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide (PubChem CID 106669510) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
PubChem CID106669510
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
SMILESNC(=S)C(C(=O)N1CC(O)C(O)C1)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c14-12(19)11(8-4-2-1-3-5-8)13(18)15-6-9(16)10(17)7-15/h1-5,9-11,16-17H,6-7H2,(H2,14,19)
InChIKeyMGQQUPMPJHHKDQ-UHFFFAOYSA-N
XLogP-0.38
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 63619451
3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 66083061
3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62974925
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62972948
3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide
CID 62877558
1-(3-amino-2-phenyl-3-sulfanylidenepropanoyl)piperidine-2-carboxamide
CID 62877915
3-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
CID 79180897
3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 63607452
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 107455082
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
CID 115561045
3-amino-N-cyclopropyl-N-(2-hydroxyethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 55128739

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide?
The IUPAC name of 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide (CID 106669510) is 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide.
What is the SMILES notation for 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide?
The canonical SMILES for 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide is NC(=S)C(C(=O)N1CC(O)C(O)C1)c1ccccc1.
What is the InChIKey of 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide?
The InChIKey is MGQQUPMPJHHKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-12(19)11(8-4-2-1-3-5-8)13(18)15-6-9(16)10(17)7-15/h1-5,9-11,16-17H,6-7H2,(H2,14,19).
What are the key properties of 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide?
3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide has a molecular weight of 280.35 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide is sourced from PubChem (CID 106669510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).