N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide

C16H12N2O3S — CID 3123923

IUPACN-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O3S/c19-14(10-22-11-6-2-1-3-7-11)17-18-15(20)12-8-4-5-9-13(12)16(18)21/h1-9H,10H2,(H,17,19)
InChIKeyJYWOJZSBCMJMLR-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.11
Rot. Bonds4

About N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide

N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide (PubChem CID 3123923) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide
PubChem CID3123923
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC NameN-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12N2O3S/c19-14(10-22-11-6-2-1-3-7-11)17-18-15(20)12-8-4-5-9-13(12)16(18)21/h1-9H,10H2,(H,17,19)
InChIKeyJYWOJZSBCMJMLR-UHFFFAOYSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzeneacetamide, N-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-
CID 809038
5-Phenylsulfanylisoindole-1,3-dione
CID 12615313
5-[(4-Fluorophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71451363
5-Benzylsulfanylisoindole-1,3-dione
CID 71456691
5-(2-Phenylethylsulfanyl)isoindole-1,3-dione
CID 71456692
2-(3-(phenylthio)propyl)-1H-isoindole-1,3(2H)-dione
CID 265185
N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxamide
CID 833166
2-[2-(phenylthio)ethyl]-1H-isoindole-1,3(2H)-dione
CID 934453
5-Cyclohexylsulfanyl-isoindole-1,3-dione
CID 66712998
2-[(2,6-dichlorobenzyl)thio]-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide
CID 1262560
5-(3-Methylbutylsulfanyl)isoindole-1,3-dione
CID 71462073
N-(1,3-dioxoisoindol-2-yl)-4-sulfamoylbenzamide
CID 165430409

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide (CID 3123923) is N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide?
The InChIKey is JYWOJZSBCMJMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-14(10-22-11-6-2-1-3-7-11)17-18-15(20)12-8-4-5-9-13(12)16(18)21/h1-9H,10H2,(H,17,19).
What are the key properties of N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide?
N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide has a molecular weight of 312.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-2-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 3123923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).