4-(propan-2-yloxy)benzene-1-carbothioamide

• ChemBase ID: 266702
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: C(=S)(c1ccc(OC(C)C)cc1)N
• Canonical SMILES: CC(Oc1ccc(cc1)C(=S)N)C
• InChI: InChI=1S/C10H13NOS/c1-7(2)12-9-5-3-8(4-6-9)10(11)13/h3-7H,1-2H3,(H2,11,13)
• InChIKey: TYUMBOSCTNGSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzene-1-carbothioamide
• IUPAC Traditional name: 4-isopropoxybenzenecarbothioamide
• Synonyms: 4-(propan-2-yloxy)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09950634
• PubChem SID: 164322612
• PubChem CID: 19965156

CALCULATED PROPERTIES

• Acid pKa: 12.697224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3294675
• LogD (pH = 7.4): 2.3294694
• Log P: 2.3294673
• Molar Refractivity: 58.7579 cm^3
• Polarizability: 22.74664 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%