4-(ethylamino)quinazoline-2-thiol

• ChemBase ID: 250552
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1c(c2c(nc1S)cccc2)NCC
• Canonical SMILES: CCNc1nc(S)nc2c1cccc2
• InChI: InChI=1S/C10H11N3S/c1-2-11-9-7-5-3-4-6-8(7)12-10(14)13-9/h3-6H,2H2,1H3,(H2,11,12,13,14)
• InChIKey: LUTLRQRICULTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylamino)quinazoline-2-thiol
• IUPAC Traditional name: 4-(ethylamino)quinazoline-2-thiol
• Synonyms: 4-(ethylamino)quinazoline-2-thiol

Database IDs

• MDL Number: MFCD07366432
• PubChem SID: 164306462
• PubChem CID: 7131232

CALCULATED PROPERTIES

• Acid pKa: 9.76006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6203883
• LogD (pH = 7.4): 2.6192703
• Log P: 2.6210992
• Molar Refractivity: 62.0122 cm^3
• Polarizability: 23.965267 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 3.413

Product Information

• Purity: 95%