pyrimidine-2-carbothioamide

• ChemBase ID: 60406
• Molecular Formular: C5H5N3S
• Molecular Mass: 139.1783
• Monoisotopic Mass: 139.02041818
• SMILES: c1(C(=S)N)ncccn1
• Canonical SMILES: NC(=S)c1ncccn1
• InChI: InChI=1S/C5H5N3S/c6-4(9)5-7-2-1-3-8-5/h1-3H,(H2,6,9)
• InChIKey: QAUHVPUYFSGVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carbothioamide
• IUPAC Traditional name: pyrimidine-2-thiocarboxamide
• Synonyms: Pyrimidine-2-thiocarboxamide; Pyrimidine-2-carbothioamide; 嘧啶-2-硫代甲酰胺

Database IDs

• MDL Number: MFCD12093703
• PubChem SID: 162026147
• PubChem CID: 23273397

CALCULATED PROPERTIES

• Acid pKa: 10.792511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33430707
• LogD (pH = 7.4): 0.33419663
• Log P: 0.3343108
• Molar Refractivity: 39.4525 cm^3
• Polarizability: 14.757727 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.296

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%