6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one

C13H19N3OS — CID 112751657

IUPAC6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one
SMILESCSCC(C)CNc1cc2c(cc1N)C(=O)NC2
InChIInChI=1S/C13H19N3OS/c1-8(7-18-2)5-15-12-3-9-6-16-13(17)10(9)4-11(12)14/h3-4,8,15H,5-7,14H2,1-2H3,(H,16,17)
InChIKeySWJMEZCBXFKOTR-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.92
Rot. Bonds5

About 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one

6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one (PubChem CID 112751657) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one
PubChem CID112751657
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one
SMILESCSCC(C)CNc1cc2c(cc1N)C(=O)NC2
InChIInChI=1S/C13H19N3OS/c1-8(7-18-2)5-15-12-3-9-6-16-13(17)10(9)4-11(12)14/h3-4,8,15H,5-7,14H2,1-2H3,(H,16,17)
InChIKeySWJMEZCBXFKOTR-UHFFFAOYSA-N
XLogP1.92
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one (CID 112751657) is 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one is CSCC(C)CNc1cc2c(cc1N)C(=O)NC2.
What is the InChIKey of 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one?
The InChIKey is SWJMEZCBXFKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(7-18-2)5-15-12-3-9-6-16-13(17)10(9)4-11(12)14/h3-4,8,15H,5-7,14H2,1-2H3,(H,16,17).
What are the key properties of 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one?
6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one has a molecular weight of 265.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 112751657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).