1,3-thiazole-2-carbothioamide

• ChemBase ID: 811168
• Molecular Formular: C4H4N2S2
• Molecular Mass: 144.21796
• Monoisotopic Mass: 143.98159014
• SMILES: s1c(ncc1)C(=S)N
• Canonical SMILES: NC(=S)c1nccs1
• InChI: InChI=1S/C4H4N2S2/c5-3(7)4-6-1-2-8-4/h1-2H,(H2,5,7)
• InChIKey: XDORZTKINJTHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2-carbothioamide
• IUPAC Traditional name: 1,3-thiazole-2-carbothioamide
• Synonyms: THIAZOLE-2-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 60758-41-0

CALCULATED PROPERTIES

• Acid pKa: 11.758576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7500836
• LogD (pH = 7.4): 0.7501102
• Log P: 0.75009334
• Molar Refractivity: 37.8129 cm^3
• Polarizability: 14.336268 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%