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

C24H17BrN2O4S — CID 503690

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2
InChIKeySDCYYYJRPPHIEQ-UHFFFAOYSA-N
MW509.38 g/mol
LogP4.69
Rot. Bonds5

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate (PubChem CID 503690) has the molecular formula C24H17BrN2O4S and a molecular weight of 509.38 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate
PubChem CID503690
Molecular FormulaC24H17BrN2O4S
Molecular Weight509.38 g/mol
Exact Mass508.01
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C24H17BrN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2
InChIKeySDCYYYJRPPHIEQ-UHFFFAOYSA-N
XLogP4.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 54.69
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-(4-bromophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate (CID 503690) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate?
The InChIKey is SDCYYYJRPPHIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O4S/c25-17-10-12-18(13-11-17)27(21(28)16-6-2-1-3-7-16)24(32)31-15-14-26-22(29)19-8-4-5-9-20(19)23(26)30/h1-13H,14-15H2.
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate has a molecular weight of 509.38 g/mol, XLogP of 4.69, 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-(4-bromophenyl)carbamothioate is sourced from PubChem (CID 503690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).