1,3-thiazole-4-carbothioamide

• ChemBase ID: 77732
• Molecular Formular: C4H4N2S2
• Molecular Mass: 144.21796
• Monoisotopic Mass: 143.98159014
• SMILES: n1cscc1C(=S)N
• Canonical SMILES: NC(=S)c1cscn1
• InChI: InChI=1S/C4H4N2S2/c5-4(7)3-1-8-2-6-3/h1-2H,(H2,5,7)
• InChIKey: SOQQSPURSLWWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-4-carbothioamide
• IUPAC Traditional name: 1,3-thiazole-4-carbothioamide
• Synonyms: 1,3-Thiazole-4-carbothioic acid amide; 1,3-Thiazole-4-carbothioamide; 4-Carbamothioyl-1,3-thiazole; 1,3-Thiazole-4-thiocarboxamide; thiazole-4-carbothioamide

Database IDs

• CAS Number: 409110-07-2; 80653-66-3
• MDL Number: MFCD04115283
• PubChem SID: 162042601
• PubChem CID: 13030817

CALCULATED PROPERTIES

• Acid pKa: 12.354132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.758396
• LogD (pH = 7.4): 0.75840306
• Log P: 0.7583988
• Molar Refractivity: 37.9637 cm^3
• Polarizability: 14.328295 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%