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

C17H13IN2O3S — CID 5278690

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C17H13IN2O3S/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)
InChIKeyCYYIBMGIJWXZEP-UHFFFAOYSA-N
MW452.27 g/mol
LogP3.30
Rot. Bonds4

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate (PubChem CID 5278690) has the molecular formula C17H13IN2O3S and a molecular weight of 452.27 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate
PubChem CID5278690
Molecular FormulaC17H13IN2O3S
Molecular Weight452.27 g/mol
Exact Mass451.97
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C17H13IN2O3S/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)
InChIKeyCYYIBMGIJWXZEP-UHFFFAOYSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
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
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
O-2-(1,3-dioxoisoindolin-2-yl)ethyl benzoyl(phenyl)carbamothioate
CID 503668
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl phenylcarbamate
CID 680704

Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate (CID 5278690) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate?
The InChIKey is CYYIBMGIJWXZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O3S/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-iodophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)carbamothioate has a molecular weight of 452.27 g/mol, XLogP of 3.30, 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-iodophenyl)carbamothioate is sourced from PubChem (CID 5278690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).