2-phenylpyrimidine-5-carbothioamide

• ChemBase ID: 282529
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c1(C(=S)N)cnc(nc1)c1ccccc1
• Canonical SMILES: NC(=S)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H9N3S/c12-10(15)9-6-13-11(14-7-9)8-4-2-1-3-5-8/h1-7H,(H2,12,15)
• InChIKey: OLHLJNLSVATGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyrimidine-5-carbothioamide
• IUPAC Traditional name: 2-phenylpyrimidine-5-carbothioamide
• Synonyms: 2-phenylpyrimidine-5-carbothioamide

Database IDs

• MDL Number: MFCD18089637
• PubChem SID: 180668060
• PubChem CID: 50989603

CALCULATED PROPERTIES

• Acid pKa: 10.686539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9912513
• LogD (pH = 7.4): 1.9911193
• Log P: 1.9912652
• Molar Refractivity: 75.2027 cm^3
• Polarizability: 25.057404 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%