(3-ethynylphenyl)thiourea

• ChemBase ID: 269253
• Molecular Formular: C9H8N2S
• Molecular Mass: 176.23822
• Monoisotopic Mass: 176.04081927
• SMILES: C(=S)(Nc1cc(C#C)ccc1)N
• Canonical SMILES: C#Cc1cccc(c1)NC(=S)N
• InChI: InChI=1S/C9H8N2S/c1-2-7-4-3-5-8(6-7)11-9(10)12/h1,3-6H,(H3,10,11,12)
• InChIKey: CJLKRWCFKGBWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00176096
• PubChem SID: 164325163
• PubChem CID: 2732183

CALCULATED PROPERTIES

• Acid pKa: 9.47416
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9180717
• LogD (pH = 7.4): 1.9146522
• Log P: 1.9181155
• Molar Refractivity: 52.7609 cm^3
• Polarizability: 20.472427 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.015

Product Information

• Purity: 95%