4-(2,3-dihydro-1H-indol-1-yl)pyrimidine-2-thiol

• ChemBase ID: 80561
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: N1(c2nc(ncc2)S)c2c(cccc2)CC1
• Canonical SMILES: Sc1nccc(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C12H11N3S/c16-12-13-7-5-11(14-12)15-8-6-9-3-1-2-4-10(9)15/h1-5,7H,6,8H2,(H,13,14,16)
• InChIKey: OHNDPTMGOCAWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-indol-1-yl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(2,3-dihydroindol-1-yl)pyrimidine-2-thiol
• Synonyms: 1-(2-Thiopyrimidin-4-yl)indoline; 4-Indolin-1-ylpyrimidine-2-thiol

Database IDs

• MDL Number: MFCD09998731
• PubChem SID: 162067681
• PubChem CID: 24217990

CALCULATED PROPERTIES

• Acid pKa: 9.508469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1196299
• LogD (pH = 7.4): 3.1164331
• Log P: 3.1196766
• Molar Refractivity: 67.6841 cm^3
• Polarizability: 25.214422 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant