1,3-oxazole-4-carbothioamide

• ChemBase ID: 78147
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: n1cocc1C(=S)N
• Canonical SMILES: NC(=S)c1cocn1
• InChI: InChI=1S/C4H4N2OS/c5-4(8)3-1-7-2-6-3/h1-2H,(H2,5,8)
• InChIKey: FLQJZCFWXSBVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-4-carbothioamide
• IUPAC Traditional name: 1,3-oxazole-4-carbothioamide
• Synonyms: OXAZOLE-4-CARBOTHIOIC ACID AMIDE; 1,3-Oxazole-4-carbothioamide; 1,3-Oxazole-4-carbothioic acid amide; 1,3-Oxazole-4-thiocarboxamide

Database IDs

• CAS Number: 118802-31-6
• PubChem SID: 162042962
• PubChem CID: 49761714

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.041516125
• Log P: 0.041497406
• Molar Refractivity: 33.4647 cm^3
• Polarizability: 12.541321 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.716053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.041497618

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%