3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide

C20H19N3O3S — CID 19189100

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide
SMILESCC(NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-13(14-7-3-2-4-8-14)21-20(27)22-17(24)11-12-23-18(25)15-9-5-6-10-16(15)19(23)26/h2-10,13H,11-12H2,1H3,(H2,21,22,24,27)
InChIKeyZHCGJDSNEQZSDF-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.42
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide

3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide (PubChem CID 19189100) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide
PubChem CID19189100
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide
SMILESCC(NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C20H19N3O3S/c1-13(14-7-3-2-4-8-14)21-20(27)22-17(24)11-12-23-18(25)15-9-5-6-10-16(15)19(23)26/h2-10,13H,11-12H2,1H3,(H2,21,22,24,27)
InChIKeyZHCGJDSNEQZSDF-UHFFFAOYSA-N
XLogP2.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
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

N-(benzhydrylcarbamothioyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189102
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
N-(benzhydrylcarbamoyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23993693
3-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100772662
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(1-phenylethyl)propanamide
CID 113202514
3-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]propanamide
CID 55657850
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8936932
3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide (CID 19189100) is 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide is CC(NC(=S)NC(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide?
The InChIKey is ZHCGJDSNEQZSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13(14-7-3-2-4-8-14)21-20(27)22-17(24)11-12-23-18(25)15-9-5-6-10-16(15)19(23)26/h2-10,13H,11-12H2,1H3,(H2,21,22,24,27).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide has a molecular weight of 381.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethylcarbamothioyl)propanamide is sourced from PubChem (CID 19189100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).