pyridine-2-carbothioamide

• ChemBase ID: 32154
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: c1(ccccn1)C(=S)N
• Canonical SMILES: NC(=S)c1ccccn1
• InChI: InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
• InChIKey: HYKQYVSNFPWGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2-carbothioamide
• IUPAC Traditional name: 2-pyridinethiocarboxamide
• Synonyms: 2-Pyridylthioamide; 2-Pyridylthioamide; Pyridine-2-carbothioamide; 2-Pyridinethioamide; pyridine-2-carbothioamide; 2-Pyridinethioamide; Pyridine-2-thiocarboxamide; 2-吡啶基硫酰胺; 吡啶-2-硫代酰胺; 吡啶-2-羧硫酸胺; 吡啶-2-硫代酰胺

Database IDs

• CAS Number: 5346-38-3
• MDL Number: MFCD00087576
• PubChem SID: 160995461
• PubChem CID: 1549499

CALCULATED PROPERTIES

• Acid pKa: 13.922601
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8804517
• LogD (pH = 7.4): 0.881915
• Log P: 0.88193357
• Molar Refractivity: 40.5984 cm^3
• Polarizability: 15.649112 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125°C; 134 - 136°C; 134-138 °C; 137-139°C
• Flash Point: >160 °C; >320 °F
• Hydrophobicity(logP): 1.051

Safety Information

• Storage Warning: IRRITANT
• RTECS: TJ4305500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41-43
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 699047

Packaging
5 g in glass bottle