3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea

C21H23FN4O4S2 — CID 2273391

IUPAC3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H23FN4O4S2/c1-2-24-21(31)25(12-11-14-3-9-17(10-4-14)32(23,29)30)18-13-19(27)26(20(18)28)16-7-5-15(22)6-8-16/h3-10,18H,2,11-13H2,1H3,(H,24,31)(H2,23,29,30)/t18-/m1/s1
InChIKeyQMTFBVNXRXWTQT-GOSISDBHSA-N
MW478.57 g/mol
LogP1.54
Rot. Bonds7

About 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea

3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 2273391) has the molecular formula C21H23FN4O4S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID2273391
Molecular FormulaC21H23FN4O4S2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H23FN4O4S2/c1-2-24-21(31)25(12-11-14-3-9-17(10-4-14)32(23,29)30)18-13-19(27)26(20(18)28)16-7-5-15(22)6-8-16/h3-10,18H,2,11-13H2,1H3,(H,24,31)(H2,23,29,30)/t18-/m1/s1
InChIKeyQMTFBVNXRXWTQT-GOSISDBHSA-N
XLogP1.54
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.54
H-Bond Donors ≤ 52
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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Related Compounds

3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
CID 51389189
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25045327
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048835
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
CID 23880294
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-fluoro-N-(2-phenylethyl)benzamide
CID 25043381
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25049291
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 25043380
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 25043936
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 2273391) is 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea is CCNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is QMTFBVNXRXWTQT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23FN4O4S2/c1-2-24-21(31)25(12-11-14-3-9-17(10-4-14)32(23,29)30)18-13-19(27)26(20(18)28)16-7-5-15(22)6-8-16/h3-10,18H,2,11-13H2,1H3,(H,24,31)(H2,23,29,30)/t18-/m1/s1.
What are the key properties of 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea?
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 478.57 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 2273391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).