O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate

C18H15BrN2O3S — CID 5278734

IUPACO-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
SMILESCC(CN1C(=O)c2ccccc2C1=O)OC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3S/c1-11(24-18(25)20-13-8-6-12(19)7-9-13)10-21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)
InChIKeyGWACVPMFAVTUHD-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.85
Rot. Bonds4

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

O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate (PubChem CID 5278734) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
PubChem CID5278734
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC NameO-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate
SMILESCC(CN1C(=O)c2ccccc2C1=O)OC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O3S/c1-11(24-18(25)20-13-8-6-12(19)7-9-13)10-21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25)
InChIKeyGWACVPMFAVTUHD-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
1-(4-bromophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]urea
CID 19259003
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
O-[(2S)-2-(1,3-dioxoisoindol-2-yl)propyl] N-(4-chlorophenyl)carbamothioate
CID 42604119
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 68651874
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 160861427
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-cyanophenyl)carbamothioate
CID 5278686

Frequently Asked Questions

What is the IUPAC name of O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate?
The IUPAC name of O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate (CID 5278734) is O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate.
What is the SMILES notation for O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate?
The canonical SMILES for O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate is CC(CN1C(=O)c2ccccc2C1=O)OC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate?
The InChIKey is GWACVPMFAVTUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-11(24-18(25)20-13-8-6-12(19)7-9-13)10-21-16(22)14-4-2-3-5-15(14)17(21)23/h2-9,11H,10H2,1H3,(H,20,25).
What are the key properties of O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate?
O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate has a molecular weight of 419.30 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(1,3-dioxoisoindol-2-yl)propan-2-yl] N-(4-bromophenyl)carbamothioate is sourced from PubChem (CID 5278734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).