pyridine-4-carbothioamide

• ChemBase ID: 32155
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: c1cc(ccn1)C(=S)N
• Canonical SMILES: NC(=S)c1ccncc1
• InChI: InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
• InChIKey: KPIIGXWUNXGGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-carbothioamide
• IUPAC Traditional name: 4-pyridinecarbothioamide
• Synonyms: 4-Pyridylthioamide; Pyridine-4-carbothioamide; Thioisonicotinamide; 4-Pyridinethioamide; THIOISONICOTINAMIDE; 4-Pyridylthioamide; Pyridine-4-thiocarboxamide; Thioisonicotinamide; 4-Pyridinecarbothioamide; 4-(Aminothiocarbonyl)pyridine; 4-Pyridinethiocarboxamide; 4-Pyridylthiocarboxamide; Isonicotinic Acid Thioamide; Isothionicotinamide; NSC 1607; Thio-4-pyridinecarboxamide; pyridine-4-carbothioamide; 4-吡啶硫代酰胺; 吡啶-4-硫代酰胺; 硫异烟酰胺; 硫代异烟酰胺; 硫异烟酰胺

Database IDs

• CAS Number: 2196-13-6
• EC Number: 218-592-6
• MDL Number: MFCD00006437
• Beilstein Number: 2174
• PubChem SID: 160995462
• PubChem CID: 2723788

CALCULATED PROPERTIES

• Acid pKa: 11.781116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46057642
• LogD (pH = 7.4): 0.49562886
• Log P: 0.49608326
• Molar Refractivity: 40.9704 cm^3
• Polarizability: 15.640168 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C dec.; 199 °C (D); 199-200°C; 206 - 208°C
• Hydrophobicity(logP): 0.701

Safety Information

• Storage Warning: IRRITANT
• RTECS: US4204000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2S

DETAILS

MP Biomedicals - 05221515

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 699055

Packaging
5 g in glass bottle

Toronto Research Chemicals - T350800

Thioisonicotinamide is an impurity of Ethionamide (E890420) with tuberculostatic activity.

REFERENCES

• Pappalardo, G. et al.: Farm. Ediz. Sco., 22, 808 (1967)
• Waisser, K. et al.: Cesk.-Slov. Farm., 33, 99 (1967)
• Devani, M. B. et al.: J. Pharmac. Sci., 43, 1471 (1967)