3-propoxybenzene-1-carbothioamide

• ChemBase ID: 281505
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: C(=S)(c1cc(OCCC)ccc1)N
• Canonical SMILES: CCCOc1cccc(c1)C(=S)N
• InChI: InChI=1S/C10H13NOS/c1-2-6-12-9-5-3-4-8(7-9)10(11)13/h3-5,7H,2,6H2,1H3,(H2,11,13)
• InChIKey: CGDKNGYSGFCHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxybenzene-1-carbothioamide
• IUPAC Traditional name: 3-propoxybenzenecarbothioamide
• Synonyms: 3-propoxybenzenecarbothioamide

Database IDs

• MDL Number: MFCD08164117
• PubChem SID: 180667036
• PubChem CID: 7745243

CALCULATED PROPERTIES

• Acid pKa: 12.236276
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4354148
• LogD (pH = 7.4): 2.4354205
• Log P: 2.4354148
• Molar Refractivity: 58.8631 cm^3
• Polarizability: 22.74773 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%