(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)thiourea

• ChemBase ID: 233261
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)NC(=S)N
• Canonical SMILES: NC(=S)NN1C(=O)C2C(C1=O)CC=CC2
• InChI: InChI=1S/C9H11N3O2S/c10-9(15)11-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-2,5-6H,3-4H2,(H3,10,11,15)
• InChIKey: QBAAYXISGAYMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)thiourea
• IUPAC Traditional name: 1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-ylthiourea
• Synonyms: N-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)thiourea

Database IDs

• MDL Number: MFCD04635858
• PubChem SID: 164289171
• PubChem CID: 3482948

CALCULATED PROPERTIES

• Acid pKa: 12.698605
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12286542
• LogD (pH = 7.4): 0.12286536
• Log P: 0.122865446
• Molar Refractivity: 59.4803 cm^3
• Polarizability: 22.631823 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.934

Product Information

• Purity: 95%