1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea

C21H17ClN4O4S — CID 24788631

IUPAC1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea
SMILESO=C1CCC(N2C(=O)c3ccc(CNC(=S)Nc4ccc(Cl)cc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17ClN4O4S/c22-12-2-4-13(5-3-12)24-21(31)23-10-11-1-6-14-15(9-11)20(30)26(19(14)29)16-7-8-17(27)25-18(16)28/h1-6,9,16H,7-8,10H2,(H2,23,24,31)(H,25,27,28)
InChIKeyHXUXAMBYFPRVRT-UHFFFAOYSA-N
MW456.91 g/mol
LogP2.23
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea

1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea (PubChem CID 24788631) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea
PubChem CID24788631
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC Name1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea
SMILESO=C1CCC(N2C(=O)c3ccc(CNC(=S)Nc4ccc(Cl)cc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17ClN4O4S/c22-12-2-4-13(5-3-12)24-21(31)23-10-11-1-6-14-15(9-11)20(30)26(19(14)29)16-7-8-17(27)25-18(16)28/h1-6,9,16H,7-8,10H2,(H2,23,24,31)(H,25,27,28)
InChIKeyHXUXAMBYFPRVRT-UHFFFAOYSA-N
XLogP2.23
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 52.23
H-Bond Donors ≤ 53
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

4-acetyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 71122531
4-tert-butyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 24788307
5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
5-[[(4-amino-2-methylbutan-2-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737722
2-tert-butyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 142761599
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R,4R)-4-methylpyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167738444
5-[[3-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737331
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl(methylidene)-λ4-sulfanyl]methyl]isoindole-1,3-dione
CID 177161217
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea (CID 24788631) is 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea is O=C1CCC(N2C(=O)c3ccc(CNC(=S)Nc4ccc(Cl)cc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea?
The InChIKey is HXUXAMBYFPRVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c22-12-2-4-13(5-3-12)24-21(31)23-10-11-1-6-14-15(9-11)20(30)26(19(14)29)16-7-8-17(27)25-18(16)28/h1-6,9,16H,7-8,10H2,(H2,23,24,31)(H,25,27,28).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea?
1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea has a molecular weight of 456.91 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea is sourced from PubChem (CID 24788631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).