1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea

C23H21F3N4O3S — CID 91097181

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O3S/c1-12-2-4-15(9-17(12)23(24,25)26)28-22(34)27-10-13-3-5-16-14(8-13)11-30(21(16)33)18-6-7-19(31)29-20(18)32/h2-5,8-9,11,18,33H,6-7,10H2,1H3,(H2,27,28,34)(H,29,31,32)
InChIKeyRBUWKXYAEHCIRG-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.14
Rot. Bonds4

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 91097181) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
PubChem CID91097181
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)cc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O3S/c1-12-2-4-15(9-17(12)23(24,25)26)28-22(34)27-10-13-3-5-16-14(8-13)11-30(21(16)33)18-6-7-19(31)29-20(18)32/h2-5,8-9,11,18,33H,6-7,10H2,1H3,(H2,27,28,34)(H,29,31,32)
InChIKeyRBUWKXYAEHCIRG-UHFFFAOYSA-N
XLogP4.14
TPSA95.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.14
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea (CID 91097181) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea is Cc1ccc(NC(=S)NCc2ccc3c(O)n(C4CCC(=O)NC4=O)cc3c2)cc1C(F)(F)F.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is RBUWKXYAEHCIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c1-12-2-4-15(9-17(12)23(24,25)26)28-22(34)27-10-13-3-5-16-14(8-13)11-30(21(16)33)18-6-7-19(31)29-20(18)32/h2-5,8-9,11,18,33H,6-7,10H2,1H3,(H2,27,28,34)(H,29,31,32).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 490.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 91097181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).