O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate

C24H18N2O4S — CID 503668

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N2O4S/c27-21(17-9-3-1-4-10-17)26(18-11-5-2-6-12-18)24(31)30-16-15-25-22(28)19-13-7-8-14-20(19)23(25)29/h1-14H,15-16H2
InChIKeyAXCXEQLXDMDDKH-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.93
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate (PubChem CID 503668) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate
PubChem CID503668
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18N2O4S/c27-21(17-9-3-1-4-10-17)26(18-11-5-2-6-12-18)24(31)30-16-15-25-22(28)19-13-7-8-14-20(19)23(25)29/h1-14H,15-16H2
InChIKeyAXCXEQLXDMDDKH-UHFFFAOYSA-N
XLogP3.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate (CID 503668) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate?
The InChIKey is AXCXEQLXDMDDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c27-21(17-9-3-1-4-10-17)26(18-11-5-2-6-12-18)24(31)30-16-15-25-22(28)19-13-7-8-14-20(19)23(25)29/h1-14H,15-16H2.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate has a molecular weight of 430.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-phenylcarbamothioate is sourced from PubChem (CID 503668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).