N-(3-chloro-4-cyanophenyl)(propan-2-yloxy)carbothioamide

• ChemBase ID: 268343
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: C(=S)(Nc1cc(c(C#N)cc1)Cl)OC(C)C
• Canonical SMILES: N#Cc1ccc(cc1Cl)NC(=S)OC(C)C
• InChI: InChI=1S/C11H11ClN2OS/c1-7(2)15-11(16)14-9-4-3-8(6-13)10(12)5-9/h3-5,7H,1-2H3,(H,14,16)
• InChIKey: KQONCFCZEYDGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-cyanophenyl)(propan-2-yloxy)carbothioamide
• IUPAC Traditional name: N-(3-chloro-4-cyanophenyl)isopropoxycarbothioamide
• Synonyms: N-(3-chloro-4-cyanophenyl)(propan-2-yloxy)carbothioamide

Database IDs

• MDL Number: MFCD16622090
• PubChem SID: 164324253
• PubChem CID: 47003287

CALCULATED PROPERTIES

• Acid pKa: 10.620726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9536376
• LogD (pH = 7.4): 3.9533925
• Log P: 3.9536407
• Molar Refractivity: 70.2293 cm^3
• Polarizability: 26.683773 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 4.343

Product Information

• Purity: 95%