3-ethyl-1-{[(2-hydroxyphenyl)methylidene]amino}thiourea

• ChemBase ID: 142642
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: CCNC(=S)N/N=C/c1ccccc1O
• Canonical SMILES: CCNC(=S)N/N=C/c1ccccc1O
• InChI: InChI=1S/C10H13N3OS/c1-2-11-10(15)13-12-7-8-5-3-4-6-9(8)14/h3-7,14H,2H2,1H3,(H2,11,13,15)
• InChIKey: PQOOQEGYZITVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{[(2-hydroxyphenyl)methylidene]amino}thiourea
• IUPAC Traditional name: 3-ethyl-1-{[(2-hydroxyphenyl)methylidene]amino}thiourea
• Synonyms: 2-Hydroxybenzaldehyde N-ethylthiosemicarbazone; 2-羟基苯甲醛 N-乙基硫代缩氨脲

Database IDs

• CAS Number: 76572-70-8
• MDL Number: MFCD00475746
• PubChem SID: 24884157; 162236868
• PubChem CID: 5999277

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9237313
• Log P: 1.942203
• Molar Refractivity: 65.8588 cm^3
• Polarizability: 24.727655 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.759039
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9417865

PROPERTIES

Physical Property

• Melting Point: 164-166 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H13N3OS

DETAILS

Sigma Aldrich - 657956

Packaging
1 g in glass bottle