O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate

C21H16N2O3S — CID 5278662

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C21H16N2O3S/c24-19-16-9-3-4-10-17(16)20(25)23(19)12-13-26-21(27)22-18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2,(H,22,27)
InChIKeyGASSPHKUCPZNHJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.85
Rot. Bonds4

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate (PubChem CID 5278662) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
PubChem CID5278662
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C21H16N2O3S/c24-19-16-9-3-4-10-17(16)20(25)23(19)12-13-26-21(27)22-18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2,(H,22,27)
InChIKeyGASSPHKUCPZNHJ-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
CID 5278672
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686
O-[3-(1,3-dioxoisoindol-2-yl)propyl] N-methylcarbamothioate
CID 110495110
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
CID 42605017
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(furan-2-ylmethyl)carbamothioate
CID 42603608
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(naphthalene-1-carbonyl)carbamothioate
CID 42631086
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934
4-methyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19653802
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-ylpropanamide
CID 738623
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate (CID 5278662) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1cccc2ccccc12.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate?
The InChIKey is GASSPHKUCPZNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-19-16-9-3-4-10-17(16)20(25)23(19)12-13-26-21(27)22-18-11-5-7-14-6-1-2-8-15(14)18/h1-11H,12-13H2,(H,22,27).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate has a molecular weight of 376.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-naphthalen-1-ylcarbamothioate is sourced from PubChem (CID 5278662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).