[4-(1,3-thiazol-2-yl)phenyl]thiourea

• ChemBase ID: 280278
• Molecular Formular: C10H9N3S2
• Molecular Mass: 235.32856
• Monoisotopic Mass: 235.0237893
• SMILES: c1(nccs1)c1ccc(NC(=S)N)cc1
• Canonical SMILES: NC(=S)Nc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C10H9N3S2/c11-10(14)13-8-3-1-7(2-4-8)9-12-5-6-15-9/h1-6H,(H3,11,13,14)
• InChIKey: YIIYVKHPENRRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1,3-thiazol-2-yl)phenyl]thiourea
• IUPAC Traditional name: 4-(1,3-thiazol-2-yl)phenylthiourea
• Synonyms: N-[4-(1,3-thiazol-2-yl)phenyl]thiourea

Database IDs

• MDL Number: MFCD11858139
• PubChem SID: 180665809
• PubChem CID: 39869163

CALCULATED PROPERTIES

• Acid pKa: 9.56462
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4502583
• LogD (pH = 7.4): 2.448022
• Log P: 2.4508433
• Molar Refractivity: 77.8986 cm^3
• Polarizability: 25.921955 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%