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

C25H25N3O3S — CID 124772423

IUPAC1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)NCCc5ccccc5)(O4)[C@H]3C2=O)cc1
InChIInChI=1S/C25H25N3O3S/c1-16-7-9-18(10-8-16)28-22(29)20-19-11-13-25(31-19,21(20)23(28)30)15-27-24(32)26-14-12-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H2,26,27,32)/t19-,20+,21-,25+/m1/s1
InChIKeyZGNLMBQXTPQDPA-QDMVCWPOSA-N
MW447.56 g/mol
LogP2.51
Rot. Bonds6

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

1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(2-phenylethyl)thiourea (PubChem CID 124772423) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 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-(2-phenylethyl)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-(2-phenylethyl)thiourea
PubChem CID124772423
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)NCCc5ccccc5)(O4)[C@H]3C2=O)cc1
InChIInChI=1S/C25H25N3O3S/c1-16-7-9-18(10-8-16)28-22(29)20-19-11-13-25(31-19,21(20)23(28)30)15-27-24(32)26-14-12-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H2,26,27,32)/t19-,20+,21-,25+/m1/s1
InChIKeyZGNLMBQXTPQDPA-QDMVCWPOSA-N
XLogP2.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.51
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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Related Compounds

benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980
1-[[(3aR,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(4-fluorophenyl)thiourea
CID 99736499
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
N-[[(3aR,4R,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-phenylpiperazine-1-carbothioamide
CID 98609995
N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide
CID 1286897
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
N-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 98610004
(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897727
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673

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-(2-phenylethyl)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-(2-phenylethyl)thiourea (CID 124772423) is 1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)thiourea is Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CNC(=S)NCCc5ccccc5)(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-(2-phenylethyl)thiourea?
The InChIKey is ZGNLMBQXTPQDPA-QDMVCWPOSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-7-9-18(10-8-16)28-22(29)20-19-11-13-25(31-19,21(20)23(28)30)15-27-24(32)26-14-12-17-5-3-2-4-6-17/h2-11,13,19-21H,12,14-15H2,1H3,(H2,26,27,32)/t19-,20+,21-,25+/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-(2-phenylethyl)thiourea?
1-[[(3aS,4R,7R,7aR)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 447.56 g/mol, XLogP of 2.51, 6 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 124772423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).