3-(1,3-dioxoisoindol-2-yl)propanethioamide

C11H10N2O2S — CID 969678

IUPAC3-(1,3-dioxoisoindol-2-yl)propanethioamide
SMILESNC(=S)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10N2O2S/c12-9(16)5-6-13-10(14)7-3-1-2-4-8(7)11(13)15/h1-4H,5-6H2,(H2,12,16)
InChIKeyDJQBXHATCJIPIV-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.96
Rot. Bonds3

About 3-(1,3-dioxoisoindol-2-yl)propanethioamide

3-(1,3-dioxoisoindol-2-yl)propanethioamide (PubChem CID 969678) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propanethioamide
PubChem CID969678
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propanethioamide
SMILESNC(=S)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10N2O2S/c12-9(16)5-6-13-10(14)7-3-1-2-4-8(7)11(13)15/h1-4H,5-6H2,(H2,12,16)
InChIKeyDJQBXHATCJIPIV-UHFFFAOYSA-N
XLogP0.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phosmet
CID 12901
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
Phthalimide
CID 6809
N-Methylphthalimide
CID 11074
Phthalimidine
CID 10199
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
N-(2-Methylallyl)-phthalimide
CID 231838
N,N'-Trimethylenediphthalimide
CID 248109

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propanethioamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propanethioamide (CID 969678) is 3-(1,3-dioxoisoindol-2-yl)propanethioamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propanethioamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propanethioamide is NC(=S)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propanethioamide?
The InChIKey is DJQBXHATCJIPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c12-9(16)5-6-13-10(14)7-3-1-2-4-8(7)11(13)15/h1-4H,5-6H2,(H2,12,16).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propanethioamide?
3-(1,3-dioxoisoindol-2-yl)propanethioamide has a molecular weight of 234.28 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propanethioamide is sourced from PubChem (CID 969678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).