4-(4-amino-2-chlorophenoxy)benzene-1-carbothioamide

• ChemBase ID: 281490
• Molecular Formular: C13H11ClN2OS
• Molecular Mass: 278.75724
• Monoisotopic Mass: 278.02806166
• SMILES: C(=S)(c1ccc(Oc2c(cc(N)cc2)Cl)cc1)N
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C13H11ClN2OS/c14-11-7-9(15)3-6-12(11)17-10-4-1-8(2-5-10)13(16)18/h1-7H,15H2,(H2,16,18)
• InChIKey: NBCRHMKSKSLFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-2-chlorophenoxy)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(4-amino-2-chlorophenoxy)benzenecarbothioamide
• Synonyms: 4-(4-amino-2-chlorophenoxy)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD12913276
• PubChem SID: 180667021
• PubChem CID: 45792628

CALCULATED PROPERTIES

• Acid pKa: 12.55855
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.9838452
• LogD (pH = 7.4): 2.9890969
• Log P: 2.9891615
• Molar Refractivity: 78.8733 cm^3
• Polarizability: 29.881039 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%