3-amino-1-(2-ethylphenyl)thiourea

• ChemBase ID: 52118
• Molecular Formular: C9H13N3S
• Molecular Mass: 195.28462
• Monoisotopic Mass: 195.08301843
• SMILES: NNC(=S)Nc1c(cccc1)CC
• Canonical SMILES: NNC(=S)Nc1ccccc1CC
• InChI: InChI=1S/C9H13N3S/c1-2-7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)
• InChIKey: CVYAVYZOGZJQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-ethylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-ethylphenyl)thiourea
• Synonyms: 4-(2-Ethylphenyl)-3-thiosemicarbazide; N-(2-ethylphenyl)hydrazinecarbothioamide

Database IDs

• CAS Number: 16667-04-2
• MDL Number: MFCD00041282
• PubChem SID: 162056881
• PubChem CID: 2758894

CALCULATED PROPERTIES

• Acid pKa: 9.459385
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.4224224
• LogD (pH = 7.4): 2.4251316
• Log P: 2.4287946
• Molar Refractivity: 61.7149 cm^3
• Polarizability: 22.929523 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C
• Hydrophobicity(logP): 1.287

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%