O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate

C25H18F2N2O4S — CID 42630977

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(N(C(=O)c2cc(F)ccc2F)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18F2N2O4S/c1-15-6-9-17(10-7-15)29(24(32)20-14-16(26)8-11-21(20)27)25(34)33-13-12-28-22(30)18-4-2-3-5-19(18)23(28)31/h2-11,14H,12-13H2,1H3
InChIKeyNEGOYXMAXXFISD-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.52
Rot. Bonds5

About O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate (PubChem CID 42630977) has the molecular formula C25H18F2N2O4S and a molecular weight of 480.49 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate
PubChem CID42630977
Molecular FormulaC25H18F2N2O4S
Molecular Weight480.49 g/mol
Exact Mass480.10
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(N(C(=O)c2cc(F)ccc2F)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18F2N2O4S/c1-15-6-9-17(10-7-15)29(24(32)20-14-16(26)8-11-21(20)27)25(34)33-13-12-28-22(30)18-4-2-3-5-19(18)23(28)31/h2-11,14H,12-13H2,1H3
InChIKeyNEGOYXMAXXFISD-UHFFFAOYSA-N
XLogP4.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.52
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-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate (CID 42630977) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate is Cc1ccc(N(C(=O)c2cc(F)ccc2F)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate?
The InChIKey is NEGOYXMAXXFISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O4S/c1-15-6-9-17(10-7-15)29(24(32)20-14-16(26)8-11-21(20)27)25(34)33-13-12-28-22(30)18-4-2-3-5-19(18)23(28)31/h2-11,14H,12-13H2,1H3.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate has a molecular weight of 480.49 g/mol, XLogP of 4.52, 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-(2,5-difluorobenzoyl)-N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 42630977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).