3-amino-1-(4-ethylphenyl)thiourea

• ChemBase ID: 302284
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: CCc1ccc(cc1)NC(=S)NN
• Canonical SMILES: CCc1ccc(cc1)NC(=S)NN
• InChI: InChI=1S/C9H13N3S/c1-2-7-3-5-8(6-4-7)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)
• InChIKey: MXVVZBDSLDIVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-ethylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(4-ethylphenyl)thiourea
• Synonyms: 4-(4-Ethylphenyl)-3-thiosemicarbazide; 4-(4-乙苯基)-3-氨基硫脲

Database IDs

• CAS Number: 93693-01-7
• MDL Number: MFCD00041303
• Beilstein Number: 2804749

CALCULATED PROPERTIES

• Acid pKa: 9.566154
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.422432
• LogD (pH = 7.4): 2.4259095
• Log P: 2.4287946
• Molar Refractivity: 61.7149 cm^3
• Polarizability: 22.928526 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P307+P311

Product Information

• Purity: 98+%