1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea

C23H20FN3O3S — CID 124771763

IUPAC1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)Nc5ccc(F)cc5)(O4)[C@H]3C2=O)cc1
InChIInChI=1S/C23H20FN3O3S/c1-13-2-8-16(9-3-13)27-20(28)18-17-10-11-23(30-17,19(18)21(27)29)12-25-22(31)26-15-6-4-14(24)5-7-15/h2-11,17-19H,12H2,1H3,(H2,25,26,31)/t17-,18+,19-,23+/m1/s1
InChIKeyACFCHHALVAZPES-KCESLBEFSA-N
MW437.50 g/mol
LogP2.93
Rot. Bonds4

About 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea

1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea (PubChem CID 124771763) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea
PubChem CID124771763
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)Nc5ccc(F)cc5)(O4)[C@H]3C2=O)cc1
InChIInChI=1S/C23H20FN3O3S/c1-13-2-8-16(9-3-13)27-20(28)18-17-10-11-23(30-17,19(18)21(27)29)12-25-22(31)26-15-6-4-14(24)5-7-15/h2-11,17-19H,12H2,1H3,(H2,25,26,31)/t17-,18+,19-,23+/m1/s1
InChIKeyACFCHHALVAZPES-KCESLBEFSA-N
XLogP2.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea (CID 124771763) is 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea is Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)Nc5ccc(F)cc5)(O4)[C@H]3C2=O)cc1.
What is the InChIKey of 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is ACFCHHALVAZPES-KCESLBEFSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-13-2-8-16(9-3-13)27-20(28)18-17-10-11-23(30-17,19(18)21(27)29)12-25-22(31)26-15-6-4-14(24)5-7-15/h2-11,17-19H,12H2,1H3,(H2,25,26,31)/t17-,18+,19-,23+/m1/s1.
What are the key properties of 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea?
1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 437.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 124771763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).