1,3-thiazole-5-carbothioamide

• ChemBase ID: 277132
• Molecular Formular: C4H4N2S2
• Molecular Mass: 144.21796
• Monoisotopic Mass: 143.98159014
• SMILES: c1(C(=S)N)scnc1
• Canonical SMILES: NC(=S)c1cncs1
• InChI: InChI=1S/C4H4N2S2/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)
• InChIKey: VMOSVQVYQHMPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-5-carbothioamide
• IUPAC Traditional name: 1,3-thiazole-5-carbothioamide
• Synonyms: 1,3-thiazole-5-carbothioamide; THIAZOLE-5-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 409110-07-2
• MDL Number: MFCD06738990
• PubChem SID: 164333042
• PubChem CID: 54594507

CALCULATED PROPERTIES

• Acid pKa: 12.222404
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.50495166
• LogD (pH = 7.4): 0.50499326
• Log P: 0.5049879
• Molar Refractivity: 38.1198 cm^3
• Polarizability: 14.331724 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%; 98%