pyrazine-2-carbothioamide

• ChemBase ID: 59245
• Molecular Formular: C5H5N3S
• Molecular Mass: 139.1783
• Monoisotopic Mass: 139.02041818
• SMILES: c1(C(=S)N)nccnc1
• Canonical SMILES: NC(=S)c1cnccn1
• InChI: InChI=1S/C5H5N3S/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
• InChIKey: LIURPUMROGYCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrazine-2-carbothioamide
• IUPAC Traditional name: pyrazinecarboxamide, thio-
• Synonyms: Pyrazine-2-carbothioamide; Pyrazine-2-carbothioamide; Pyrazine-2-thiocarboxamide; 吡嗪-2-硫代酰胺

Database IDs

• CAS Number: 4604-72-2
• MDL Number: MFCD00173663
• PubChem SID: 162064008
• PubChem CID: 2797467

CALCULATED PROPERTIES

• Acid pKa: 11.393948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3357396
• LogD (pH = 7.4): -0.33569956
• Log P: -0.33573884
• Molar Refractivity: 38.4415 cm^3
• Polarizability: 14.747657 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 195-200 °C; 198-200°C; 200-202°C
• Hydrophobicity(logP): 0.114

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: uq2360000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 22-41-43
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H335; H302-H317-H318
• GHS Precautionary statements: P280H-P305+P351+P338; P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C5H5N3S

DETAILS

Sigma Aldrich - 730343

Packaging
1 g in glass bottle