pyrimidine-5-carbothioamide

• ChemBase ID: 812378
• Molecular Formular: C5H5N3S
• Molecular Mass: 139.1783
• Monoisotopic Mass: 139.02041818
• SMILES: c1(cncnc1)C(=S)N
• Canonical SMILES: NC(=S)c1cncnc1
• InChI: InChI=1S/C5H5N3S/c6-5(9)4-1-7-3-8-2-4/h1-3H,(H2,6,9)
• InChIKey: DLSOCVWDXFSIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-5-carbothioamide
• IUPAC Traditional name: pyrimidine-5-carbothioamide
• Synonyms: PYRIMIDINE-5-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 88891-75-2

CALCULATED PROPERTIES

• Acid pKa: 10.389802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20975782
• LogD (pH = 7.4): -0.20935859
• Log P: -0.20975466
• Molar Refractivity: 39.7916 cm^3
• Polarizability: 14.7449045 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%