1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea

C22H18BrN3O3S — CID 3408660

IUPAC1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea
SMILESO=C1CC(N(Cc2ccco2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3O3S/c23-15-8-10-17(11-9-15)26-20(27)13-19(21(26)28)25(14-18-7-4-12-29-18)22(30)24-16-5-2-1-3-6-16/h1-12,19H,13-14H2,(H,24,30)
InChIKeyIBWXSXIPBKEHKL-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.57
Rot. Bonds5

About 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea

1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea (PubChem CID 3408660) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea
PubChem CID3408660
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea
SMILESO=C1CC(N(Cc2ccco2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H18BrN3O3S/c23-15-8-10-17(11-9-15)26-20(27)13-19(21(26)28)25(14-18-7-4-12-29-18)22(30)24-16-5-2-1-3-6-16/h1-12,19H,13-14H2,(H,24,30)
InChIKeyIBWXSXIPBKEHKL-UHFFFAOYSA-N
XLogP4.57
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.57
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

1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 51445722
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea
CID 2869060
4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid
CID 4676004
N-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1109163
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 2866571
4-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoate
CID 6973834
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 3121019
N-(furan-2-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23802125
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 23745219
N-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1364893
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 25036334
2-fluoro-N-(furan-2-ylmethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23832287

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea (CID 3408660) is 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea is O=C1CC(N(Cc2ccco2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea?
The InChIKey is IBWXSXIPBKEHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c23-15-8-10-17(11-9-15)26-20(27)13-19(21(26)28)25(14-18-7-4-12-29-18)22(30)24-16-5-2-1-3-6-16/h1-12,19H,13-14H2,(H,24,30).
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea?
1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea has a molecular weight of 484.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea is sourced from PubChem (CID 3408660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).