5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione

C18H19N3O2S — CID 118422062

IUPAC5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione
SMILESCC(C)SNc1ccc(CNc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-11(2)24-21-13-5-3-12(4-6-13)10-19-14-7-8-15-16(9-14)18(23)20-17(15)22/h3-9,11,19,21H,10H2,1-2H3,(H,20,22,23)
InChIKeyZYDZJIFFSDHNQZ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.65
Rot. Bonds6

About 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione

5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione (PubChem CID 118422062) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione
PubChem CID118422062
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione
SMILESCC(C)SNc1ccc(CNc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-11(2)24-21-13-5-3-12(4-6-13)10-19-14-7-8-15-16(9-14)18(23)20-17(15)22/h3-9,11,19,21H,10H2,1-2H3,(H,20,22,23)
InChIKeyZYDZJIFFSDHNQZ-UHFFFAOYSA-N
XLogP3.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione
CID 28600473
5-[(4-bromo-3-fluorophenyl)methylamino]isoindole-1,3-dione
CID 81431162
5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
CID 43766298
5-[(1-ethylpyrazol-4-yl)methylamino]isoindole-1,3-dione
CID 103569190
5-[1-(4-ethylphenyl)ethylamino]isoindole-1,3-dione
CID 43826007
5-[(3-aminothiophen-2-yl)methylamino]isoindole-1,3-dione
CID 66385304
2-methyl-5-[(4-methylphenyl)methylamino]isoindole-1,3-dione
CID 10755204
5-[(1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione
CID 834245
5-(methylamino)isoindole-1,3-dione;propanal
CID 143040971
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
CID 61192686
2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 17297257
(2R)-2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 9349577

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione (CID 118422062) is 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione is CC(C)SNc1ccc(CNc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione?
The InChIKey is ZYDZJIFFSDHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11(2)24-21-13-5-3-12(4-6-13)10-19-14-7-8-15-16(9-14)18(23)20-17(15)22/h3-9,11,19,21H,10H2,1-2H3,(H,20,22,23).
What are the key properties of 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione?
5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 341.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(propan-2-ylsulfanylamino)phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 118422062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).