5-chloropyrimidine-2-carbothioamide

• ChemBase ID: 803795
• Molecular Formular: C5H4ClN3S
• Molecular Mass: 173.62336
• Monoisotopic Mass: 172.98144582
• SMILES: c1(cnc(nc1)C(=S)N)Cl
• Canonical SMILES: NC(=S)c1ncc(cn1)Cl
• InChI: InChI=1S/C5H4ClN3S/c6-3-1-8-5(4(7)10)9-2-3/h1-2H,(H2,7,10)
• InChIKey: WWXQZSPEWFREDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidine-2-carbothioamide
• IUPAC Traditional name: 5-chloropyrimidine-2-carbothioamide
• Synonyms: 5-CHLOROPYRIMIDINE-2-CARBOTHIOAMIDE

CALCULATED PROPERTIES

• Acid pKa: 10.690623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8984969
• LogD (pH = 7.4): 0.8983546
• Log P: 0.8984989
• Molar Refractivity: 44.2573 cm^3
• Polarizability: 16.685297 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%