ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate

C25H29N3O2S — CID 167085650

IUPACethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc(-c2cccc3c2C(=O)N([C@H](C2CC2)C(C)(C)O)C3)cc1C
InChIInChI=1S/C25H29N3O2S/c1-14-12-17(10-11-19(14)23(27)31-15(2)26)20-7-5-6-18-13-28(24(29)21(18)20)22(16-8-9-16)25(3,4)30/h5-7,10-12,16,22,26-27,30H,8-9,13H2,1-4H3/b26-15+,27-23-/t22-/m1/s1
InChIKeyWGNUPVZSUKJMMX-GQCBAKINSA-N
MW435.59 g/mol
LogP5.22
Rot. Bonds5

About ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate

ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate (PubChem CID 167085650) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate.

Molecular Properties

Compound Nameethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate
PubChem CID167085650
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Nameethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc(-c2cccc3c2C(=O)N([C@H](C2CC2)C(C)(C)O)C3)cc1C
InChIInChI=1S/C25H29N3O2S/c1-14-12-17(10-11-19(14)23(27)31-15(2)26)20-7-5-6-18-13-28(24(29)21(18)20)22(16-8-9-16)25(3,4)30/h5-7,10-12,16,22,26-27,30H,8-9,13H2,1-4H3/b26-15+,27-23-/t22-/m1/s1
InChIKeyWGNUPVZSUKJMMX-GQCBAKINSA-N
XLogP5.22
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl 4-[2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-3-oxo-1H-isoindol-4-yl]-3-fluoro-2-methylbenzenecarboximidate
CID 163382375
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382012
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3H-isoindol-1-one
CID 163382256
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one
CID 163381891
[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]boronic acid
CID 163382390
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-(1-methylindazol-3-yl)-3H-isoindol-1-one
CID 163382306
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-[2-fluoro-3-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163381890
2-[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[(E)-2-(2,4-difluorophenyl)ethenyl]-3H-isoindol-1-one
CID 163382484
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one
CID 163382195
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-methyl-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382013
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-5-fluoro-7-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-3H-isoindol-1-one
CID 163382466
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-5-fluoro-7-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3H-isoindol-1-one
CID 163382318

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate?
The IUPAC name of ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate (CID 167085650) is ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate.
What is the SMILES notation for ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate?
The canonical SMILES for ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate is [H]/N=C(\S/C(C)=N/[H])c1ccc(-c2cccc3c2C(=O)N([C@H](C2CC2)C(C)(C)O)C3)cc1C.
What is the InChIKey of ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate?
The InChIKey is WGNUPVZSUKJMMX-GQCBAKINSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-14-12-17(10-11-19(14)23(27)31-15(2)26)20-7-5-6-18-13-28(24(29)21(18)20)22(16-8-9-16)25(3,4)30/h5-7,10-12,16,22,26-27,30H,8-9,13H2,1-4H3/b26-15+,27-23-/t22-/m1/s1.
What are the key properties of ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate?
ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate has a molecular weight of 435.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 4-[2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-3-oxo-1H-isoindol-4-yl]-2-methylbenzenecarboximidothioate is sourced from PubChem (CID 167085650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).