5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione

C20H15N3O2S — CID 1202104

IUPAC5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione
SMILESNc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4C3=O)cc2)cc1
InChIInChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
InChIKeyFQQVTDIBUYSVHM-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.80
Rot. Bonds3

About 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione

5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione (PubChem CID 1202104) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione
PubChem CID1202104
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione
SMILESNc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4C3=O)cc2)cc1
InChIInChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
InChIKeyFQQVTDIBUYSVHM-UHFFFAOYSA-N
XLogP3.80
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione (CID 1202104) is 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione is Nc1ccc(Sc2ccc(N3C(=O)c4ccc(N)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione?
The InChIKey is FQQVTDIBUYSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2.
What are the key properties of 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione?
5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione has a molecular weight of 361.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(4-aminophenyl)sulfanylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 1202104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).