4-aminopyrimidine-5-carbothioamide

• ChemBase ID: 274106
• Molecular Formular: C5H6N4S
• Molecular Mass: 154.19294
• Monoisotopic Mass: 154.03131721
• SMILES: c1(C(=S)N)c(ncnc1)N
• Canonical SMILES: NC(=S)c1cncnc1N
• InChI: InChI=1S/C5H6N4S/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9)
• InChIKey: BMSJDYHOPFRSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyrimidine-5-carbothioamide
• IUPAC Traditional name: 4-aminopyrimidine-5-carbothioamide
• Synonyms: 4-aminopyrimidine-5-carbothioamide

Database IDs

• MDL Number: MFCD00084886
• PubChem SID: 164330016
• PubChem CID: 2740316

CALCULATED PROPERTIES

• Acid pKa: 10.716701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5268833
• LogD (pH = 7.4): -0.44576204
• Log P: -0.44422308
• Molar Refractivity: 44.8055 cm^3
• Polarizability: 15.887872 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.538

Product Information

• Purity: 95%