2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate

C28H31N4O2S+ — CID 6856267

IUPAC2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc([N+]2=C(NC(=S)Nc3ccccc3)c3ccccc3C2)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
LogP4.78
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate

2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate (PubChem CID 6856267) has the molecular formula C28H31N4O2S+ and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate
PubChem CID6856267
Molecular FormulaC28H31N4O2S+
Molecular Weight487.65 g/mol
Exact Mass487.22
IUPAC Name2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc([N+]2=C(NC(=S)Nc3ccccc3)c3ccccc3C2)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
XLogP4.78
TPSA56.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate (CID 6856267) is 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate is CCN(CC)CCOC(=O)c1ccc([N+]2=C(NC(=S)Nc3ccccc3)c3ccccc3C2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate?
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 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate?
2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate has a molecular weight of 487.65 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[3-(phenylcarbamothioylamino)-1H-isoindol-2-ium-2-yl]benzoate is sourced from PubChem (CID 6856267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).