1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea

C25H22BrN3O2S — CID 3718852

IUPAC1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea
SMILESO=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O2S/c26-19-11-13-21(14-12-19)29-23(30)17-22(24(29)31)28(16-15-18-7-3-1-4-8-18)25(32)27-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,27,32)
InChIKeyNEEBMKDOWDJSIQ-UHFFFAOYSA-N
MW508.44 g/mol
LogP5.02
Rot. Bonds6

About 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea

1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea (PubChem CID 3718852) has the molecular formula C25H22BrN3O2S and a molecular weight of 508.44 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea
PubChem CID3718852
Molecular FormulaC25H22BrN3O2S
Molecular Weight508.44 g/mol
Exact Mass507.06
IUPAC Name1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea
SMILESO=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O2S/c26-19-11-13-21(14-12-19)29-23(30)17-22(24(29)31)28(16-15-18-7-3-1-4-8-18)25(32)27-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,27,32)
InChIKeyNEEBMKDOWDJSIQ-UHFFFAOYSA-N
XLogP5.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea (CID 3718852) is 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea is O=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea?
The InChIKey is NEEBMKDOWDJSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2S/c26-19-11-13-21(14-12-19)29-23(30)17-22(24(29)31)28(16-15-18-7-3-1-4-8-18)25(32)27-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,27,32).
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea?
1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea has a molecular weight of 508.44 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenyl-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 3718852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).