2-(methylsulfanyl)quinazolin-4-amine

• ChemBase ID: 100977
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(c2c(nc1SC)cccc2)N
• Canonical SMILES: CSc1nc2ccccc2c(n1)N
• InChI: InChI=1S/C9H9N3S/c1-13-9-11-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3,(H2,10,11,12)
• InChIKey: MXRPUVYQSUYFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)quinazolin-4-amine
• IUPAC Traditional name: 2-(methylsulfanyl)quinazolin-4-amine
• Synonyms: 2-(methylsulfanyl)-4-quinazolinamine

Database IDs

• CAS Number: 63963-40-6
• MDL Number: MFCD00799294
• PubChem SID: 162087007
• PubChem CID: 693785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2946851
• LogD (pH = 7.4): 2.4943252
• Log P: 2.4975972
• Molar Refractivity: 56.5193 cm^3
• Polarizability: 22.122004 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%