O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate

C17H13FN2O3S — CID 5278687

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKeyOPEWBJBMAFEHCX-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.84
Rot. Bonds4

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate (PubChem CID 5278687) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate
PubChem CID5278687
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKeyOPEWBJBMAFEHCX-UHFFFAOYSA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.84
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

3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
O-(2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl) (4-chlorophenyl)thiocarbamate
CID 5278688
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate
CID 5278689
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate
CID 5278690
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
CID 223985
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
4-(1,3-dioxoisoindol-2-yl)-N-phenylbutanamide
CID 744549
2-(4-(Phenylamino)butyl)isoindoline-1,3-dione
CID 255887
2-(1,3-dioxoisoindol-2-yl)-N-(2-fluorophenyl)acetamide
CID 723287
6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylhexanamide
CID 3720542
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-p-tolyl-propionamide
CID 572398
N-(3-Fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990930

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate (CID 5278687) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(F)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate?
The InChIKey is OPEWBJBMAFEHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-fluorophenyl)carbamothioate has a molecular weight of 344.37 g/mol, XLogP of 2.84, 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-(4-fluorophenyl)carbamothioate is sourced from PubChem (CID 5278687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).