4-phenyl-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione

• ChemBase ID: 253273
• Molecular Formular: C14H16N2S
• Molecular Mass: 244.35524
• Monoisotopic Mass: 244.10341952
• SMILES: C12=C(NC(=S)NC1c1ccccc1)CCCC2
• Canonical SMILES: S=C1NC2=C(C(N1)c1ccccc1)CCCC2
• InChI: InChI=1S/C14H16N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H2,15,16,17)
• InChIKey: LQBGWDJYLPXCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione
• IUPAC Traditional name: 4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
• Synonyms: 4-phenyl-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione

Database IDs

• CAS Number: 65331-17-1
• MDL Number: MFCD01103814
• PubChem SID: 164309183
• PubChem CID: 5001598

CALCULATED PROPERTIES

• Acid pKa: 11.156553
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.7058082
• LogD (pH = 7.4): 2.7057416
• Log P: 2.705809
• Molar Refractivity: 75.5127 cm^3
• Polarizability: 29.110802 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.833

Product Information

• Purity: 95%