1-amino-3-ethylthiourea

• ChemBase ID: 52441
• Molecular Formular: C3H9N3S
• Molecular Mass: 119.18866
• Monoisotopic Mass: 119.0517183
• SMILES: NNC(=S)NCC
• Canonical SMILES: CCNC(=S)NN
• InChI: InChI=1S/C3H9N3S/c1-2-5-3(7)6-4/h2,4H2,1H3,(H2,5,6,7)
• InChIKey: SKYYTGUCWARUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-ethylthiourea; 3-amino-1-ethylthiourea
• IUPAC Traditional name: 1-amino-3-ethylthiourea; 3-amino-1-ethylthiourea
• Synonyms: 4-Ethyl-3-thiosemicarbazide; 4-Ethyl-3-thiosemicarbazide; 4-乙基-3-硫代氨基脲

Database IDs

• CAS Number: 13431-34-0
• EC Number: 236-553-1
• MDL Number: MFCD00007618
• PubChem SID: 162057204; 24894590
• PubChem CID: 1551780

CALCULATED PROPERTIES

• Acid pKa: 14.014237
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.19956587
• LogD (pH = 7.4): -0.19007836
• Log P: -0.18995595
• Molar Refractivity: 35.2629 cm^3
• Polarizability: 13.393123 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84 °C(lit.); 84°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: C2H5NHCSNHNH2

DETAILS

Sigma Aldrich - E49304

Packaging
25 g in glass bottle