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

C11H10N2O2S — CID 833261

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
SMILESC[C@H](C(N)=S)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10N2O2S/c1-6(9(12)16)13-10(14)7-4-2-3-5-8(7)11(13)15/h2-6H,1H3,(H2,12,16)/t6-/m1/s1
InChIKeyCZJBOYKHVKBSMV-ZCFIWIBFSA-N
MW234.28 g/mol
LogP0.96
Rot. Bonds2

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

(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide (PubChem CID 833261) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
PubChem CID833261
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
SMILESC[C@H](C(N)=S)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10N2O2S/c1-6(9(12)16)13-10(14)7-4-2-3-5-8(7)11(13)15/h2-6H,1H3,(H2,12,16)/t6-/m1/s1
InChIKeyCZJBOYKHVKBSMV-ZCFIWIBFSA-N
XLogP0.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
2-(1,3-dioxoisoindol-2-yl)propanehydrazide
CID 23761283
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
CID 18704328
N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide
CID 156721486
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide (CID 833261) is (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide is C[C@H](C(N)=S)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide?
The InChIKey is CZJBOYKHVKBSMV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-6(9(12)16)13-10(14)7-4-2-3-5-8(7)11(13)15/h2-6H,1H3,(H2,12,16)/t6-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide has a molecular weight of 234.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide is sourced from PubChem (CID 833261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).