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

C17H13BrN2O3S — CID 5278689

IUPACO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKeyBDVAWAILQCYMQE-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.46
Rot. Bonds4

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

O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate (PubChem CID 5278689) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate
PubChem CID5278689
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC NameO-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate
SMILESO=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKeyBDVAWAILQCYMQE-UHFFFAOYSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate?
The IUPAC name of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate (CID 5278689) is O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate.
What is the SMILES notation for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate?
The canonical SMILES for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate is O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate?
The InChIKey is BDVAWAILQCYMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24).
What are the key properties of O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate?
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate has a molecular weight of 405.27 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-bromophenyl)carbamothioate is sourced from PubChem (CID 5278689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).