[2-(pyridin-2-yl)ethyl]thiourea

• ChemBase ID: 268412
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: C(=S)(NCCc1ncccc1)N
• Canonical SMILES: NC(=S)NCCc1ccccn1
• InChI: InChI=1S/C8H11N3S/c9-8(12)11-6-4-7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H3,9,11,12)
• InChIKey: LDLXTZMRWVQZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyridin-2-yl)ethyl]thiourea
• IUPAC Traditional name: 2-(pyridin-2-yl)ethylthiourea
• Synonyms: N-[2-(2-Pyridyl)ethy]thiourea; [2-(pyridin-2-yl)ethyl]thiourea; N-2-(2-吡啶基)乙基硫脲

Database IDs

• CAS Number: 180403-26-3
• EC Number: 000-000-0
• MDL Number: MFCD00041228
• Beilstein Number: 7635310
• PubChem SID: 164324322
• PubChem CID: 23143296

CALCULATED PROPERTIES

• Acid pKa: 14.769817
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.5309984
• LogD (pH = 7.4): 0.5744123
• Log P: 0.5749971
• Molar Refractivity: 52.6631 cm^3
• Polarizability: 20.66628 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96°C; 95 - 97°C
• Hydrophobicity(logP): -0.094

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 95%; 98+%