6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol

• ChemBase ID: 280153
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: n1c(ncc2c1CCC(C2)N)S
• Canonical SMILES: NC1CCc2c(C1)cnc(n2)S
• InChI: InChI=1S/C8H11N3S/c9-6-1-2-7-5(3-6)4-10-8(12)11-7/h4,6H,1-3,9H2,(H,10,11,12)
• InChIKey: YPAXHYCYISIYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol
• IUPAC Traditional name: 6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol
• Synonyms: 6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol

Database IDs

• MDL Number: MFCD09040779
• PubChem SID: 180665684
• PubChem CID: 16228816

CALCULATED PROPERTIES

• Acid pKa: 9.272158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3297079
• LogD (pH = 7.4): -1.3623546
• Log P: 0.20490426
• Molar Refractivity: 51.0635 cm^3
• Polarizability: 19.61741 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.424

Product Information

• Purity: 95%