ethylthiourea

• ChemBase ID: 151645
• Molecular Formular: C3H8N2S
• Molecular Mass: 104.17402
• Monoisotopic Mass: 104.04081927
• SMILES: CCNC(=S)N
• Canonical SMILES: CCNC(=S)N
• InChI: InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
• InChIKey: GMEHFXXZSWDEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylthiourea
• IUPAC Traditional name: N-ethylthiourea
• Synonyms: ethylthiourea; 1-Ethylthiourea; N-Ethylthiourea; 乙基硫脲; N-乙基硫脲

Database IDs

• CAS Number: 625-53-6
• EC Number: 210-899-3
• MDL Number: MFCD00004939
• Beilstein Number: 1699551
• PubChem SID: 24855217; 24845780; 162245795
• PubChem CID: 3032338

CALCULATED PROPERTIES

• Acid pKa: 14.783417
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.106519744
• LogD (pH = 7.4): 0.106519744
• Log P: 0.106519744
• Molar Refractivity: 30.7788 cm^3
• Polarizability: 11.965617 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C; 108-110 °C(lit.); 108-112°C; 111 - 113°C
• Hydrophobicity(logP): -0.165

Safety Information

• RTECS: YT3700000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25
• Safety Statements: 36/37/39-45; 36-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P301+P310-P330-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (N); 95%; 99%
• Grade: purum
• Linear Formula: C2H5NHCSNH2

DETAILS

Sigma Aldrich - 252530

Packaging
10 g in glass bottle