diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium

C28H31N4O2S+ — CID 7040283

IUPACdiethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium
SMILESCC[NH+](CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-3-31(4-2)18-19-34-27(33)21-14-16-24(17-15-21)32-20-22-10-8-9-13-25(22)26(32)30-28(35)29-23-11-6-5-7-12-23/h5-17H,3-4,18-20H2,1-2H3,(H,29,35)/p+1
InChIKeyPOGKRNLMYQLFOI-UHFFFAOYSA-O
MW487.65 g/mol
LogP3.93
Rot. Bonds8

About diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium

diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium (PubChem CID 7040283) has the molecular formula C28H31N4O2S+ and a molecular weight of 487.65 g/mol. Its IUPAC name is diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium
PubChem CID7040283
Molecular FormulaC28H31N4O2S+
Molecular Weight487.65 g/mol
Exact Mass487.22
IUPAC Namediethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium
SMILESCC[NH+](CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C28H30N4O2S/c1-3-31(4-2)18-19-34-27(33)21-14-16-24(17-15-21)32-20-22-10-8-9-13-25(22)26(32)30-28(35)29-23-11-6-5-7-12-23/h5-17H,3-4,18-20H2,1-2H3,(H,29,35)/p+1
InChIKeyPOGKRNLMYQLFOI-UHFFFAOYSA-O
XLogP3.93
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
CID 2319874
1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea
CID 5140663
nonyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937399
hexyl 4-(3-oxo-1H-isoindol-2-yl)benzoate
CID 15937396
diethyl-[2-[4-[(2-phenoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 2542662
methyl 4-(3-imino-1H-isoindol-2-yl)benzoate
CID 1211030
(E)-4-[4-[2-(diethylazaniumyl)ethoxycarbonyl]anilino]-4-oxobut-2-enoate
CID 40621086
diethyl-[2-[4-(3-oxo-1,2-benzothiazol-2-yl)benzoyl]oxyethyl]azanium
CID 2435966
diethyl-[2-[4-[[2-(2-fluorophenoxy)acetyl]amino]benzoyl]oxyethyl]azanium
CID 8961515
diethyl-[2-[4-[[2-(3-methylphenoxy)acetyl]amino]benzoyl]oxyethyl]azanium
CID 8961513
2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate
CID 6856267
2-(2-benzoylbenzoyl)oxyethyl-diethylazanium chloride
CID 110173843

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium?
The IUPAC name of diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium (CID 7040283) is diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium.
What is the SMILES notation for diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium?
The canonical SMILES for diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium is CC[NH+](CC)CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium?
The InChIKey is POGKRNLMYQLFOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N4O2S/c1-3-31(4-2)18-19-34-27(33)21-14-16-24(17-15-21)32-20-22-10-8-9-13-25(22)26(32)30-28(35)29-23-11-6-5-7-12-23/h5-17H,3-4,18-20H2,1-2H3,(H,29,35)/p+1.
What are the key properties of diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium?
diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium has a molecular weight of 487.65 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium is sourced from PubChem (CID 7040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).