5-amino-1,3-thiazole-2-carbothioamide

• ChemBase ID: 245408
• Molecular Formular: C4H5N3S2
• Molecular Mass: 159.2326
• Monoisotopic Mass: 158.99248918
• SMILES: c1(sc(cn1)N)C(=S)N
• Canonical SMILES: Nc1cnc(s1)C(=S)N
• InChI: InChI=1S/C4H5N3S2/c5-2-1-7-4(9-2)3(6)8/h1H,5H2,(H2,6,8)
• InChIKey: XGWWACYQWGKGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-thiazole-2-carbothioamide
• IUPAC Traditional name: 5-amino-1,3-thiazole-2-carbothioamide
• Synonyms: 5-amino-1,3-thiazole-2-carbothioamide

Database IDs

• MDL Number: MFCD18451402
• PubChem SID: 164301318
• PubChem CID: 3440815

CALCULATED PROPERTIES

• Acid pKa: 12.473079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.08706823
• LogD (pH = 7.4): 0.08716545
• Log P: 0.08716338
• Molar Refractivity: 41.6732 cm^3
• Polarizability: 15.487403 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.664

Product Information

• Purity: 95%