1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea

C22H24ClN3O3S — CID 23880294

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
SMILESCCNC(=S)N(CCc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C22H24ClN3O3S/c1-3-24-22(30)25(13-12-15-4-6-16(23)7-5-15)19-14-20(27)26(21(19)28)17-8-10-18(29-2)11-9-17/h4-11,19H,3,12-14H2,1-2H3,(H,24,30)
InChIKeyFHVZCBFNRQGVJH-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.42
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea (PubChem CID 23880294) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
PubChem CID23880294
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
SMILESCCNC(=S)N(CCc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C22H24ClN3O3S/c1-3-24-22(30)25(13-12-15-4-6-16(23)7-5-15)19-14-20(27)26(21(19)28)17-8-10-18(29-2)11-9-17/h4-11,19H,3,12-14H2,1-2H3,(H,24,30)
InChIKeyFHVZCBFNRQGVJH-UHFFFAOYSA-N
XLogP3.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.42
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

3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
CID 2868998
N-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1042410
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445
1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
CID 51389189
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 2273391
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 6019841
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea (CID 23880294) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea is CCNC(=S)N(CCc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
The InChIKey is FHVZCBFNRQGVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-3-24-22(30)25(13-12-15-4-6-16(23)7-5-15)19-14-20(27)26(21(19)28)17-8-10-18(29-2)11-9-17/h4-11,19H,3,12-14H2,1-2H3,(H,24,30).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea has a molecular weight of 445.97 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea is sourced from PubChem (CID 23880294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).