4-(cyclopropylamino)quinazoline-2-thiol

• ChemBase ID: 251792
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: c1(nc(nc2c1cccc2)S)NC1CC1
• Canonical SMILES: Sc1nc(NC2CC2)c2c(n1)cccc2
• InChI: InChI=1S/C11H11N3S/c15-11-13-9-4-2-1-3-8(9)10(14-11)12-7-5-6-7/h1-4,7H,5-6H2,(H2,12,13,14,15)
• InChIKey: NXCFCEPTDNAAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07692307
• PubChem SID: 164307702
• PubChem CID: 4448003

CALCULATED PROPERTIES

• Acid pKa: 9.714816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7291968
• LogD (pH = 7.4): 2.7278283
• Log P: 2.729856
• Molar Refractivity: 64.4748 cm^3
• Polarizability: 25.07254 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%