4-amino-2-methylpyrimidine-5-carbothioamide

• ChemBase ID: 269059
• Molecular Formular: C6H8N4S
• Molecular Mass: 168.21952
• Monoisotopic Mass: 168.04696728
• SMILES: c1(c(nc(nc1)C)N)C(=S)N
• Canonical SMILES: Cc1ncc(c(n1)N)C(=S)N
• InChI: InChI=1S/C6H8N4S/c1-3-9-2-4(6(8)11)5(7)10-3/h2H,1H3,(H2,8,11)(H2,7,9,10)
• InChIKey: HYRSYLSTXKOYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylpyrimidine-5-carbothioamide
• IUPAC Traditional name: 4-amino-2-methylpyrimidine-5-carbothioamide
• Synonyms: 4-amino-2-methylpyrimidine-5-carbothioamide

Database IDs

• MDL Number: MFCD16817482
• PubChem SID: 164324969
• PubChem CID: 4034176

CALCULATED PROPERTIES

• Acid pKa: 11.073873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.496423
• LogD (pH = 7.4): -0.02067816
• Log P: -0.0064123054
• Molar Refractivity: 49.4299 cm^3
• Polarizability: 17.650082 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%