2,3-dihydro-1H-perimidine-2-thione

• ChemBase ID: 232116
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: c1(=S)[nH]c2c3c([nH]1)cccc3ccc2
• Canonical SMILES: S=c1[nH]c2cccc3c2c([nH]1)ccc3
• InChI: InChI=1S/C11H8N2S/c14-11-12-8-5-1-3-7-4-2-6-9(13-11)10(7)8/h1-6H,(H2,12,13,14)
• InChIKey: ZASDGLJUXIVFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-perimidine-2-thione
• IUPAC Traditional name: 1,3-dihydroperimidine-2-thione
• Synonyms: 1H,3H-Perimidine-2-thione

Database IDs

• CAS Number: 30837-62-8
• MDL Number: MFCD01110016
• PubChem SID: 164288026
• PubChem CID: 723643

CALCULATED PROPERTIES

• Acid pKa: 8.0750065
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.0236588
• LogD (pH = 7.4): 2.9429471
• Log P: 3.0247557
• Molar Refractivity: 64.4359 cm^3
• Polarizability: 24.75558 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%