3-amino-1-(3-ethynylphenyl)thiourea

• ChemBase ID: 269158
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: C(=S)(Nc1cc(C#C)ccc1)NN
• Canonical SMILES: NNC(=S)Nc1cccc(c1)C#C
• InChI: InChI=1S/C9H9N3S/c1-2-7-4-3-5-8(6-7)11-9(13)12-10/h1,3-6H,10H2,(H2,11,12,13)
• InChIKey: PUYJWGMSDCPRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-ethynylphenyl)thiourea
• IUPAC Traditional name: 3-amino-1-(3-ethynylphenyl)thiourea
• Synonyms: 3-amino-1-(3-ethynylphenyl)thiourea

Database IDs

• MDL Number: MFCD16817510
• PubChem SID: 164325068
• PubChem CID: 50989780

CALCULATED PROPERTIES

• Acid pKa: 9.428923
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.6152639
• LogD (pH = 7.4): 1.6177176
• Log P: 1.6216398
• Molar Refractivity: 57.245 cm^3
• Polarizability: 21.893412 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%