3-ethylbenzene-1-carbothioamide

• ChemBase ID: 810787
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: c1(cc(ccc1)CC)C(=S)N
• Canonical SMILES: CCc1cccc(c1)C(=S)N
• InChI: InChI=1S/C9H11NS/c1-2-7-4-3-5-8(6-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
• InChIKey: NMSOBHSCKOFAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylbenzene-1-carbothioamide
• IUPAC Traditional name: 3-ethylbenzenecarbothioamide
• Synonyms: 3-ETHYL-THIOBENZAMIDE

Database IDs

• CAS Number: 885280-20-6

CALCULATED PROPERTIES

• Acid pKa: 12.720965
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6717458
• LogD (pH = 7.4): 2.6717477
• Log P: 2.6717458
• Molar Refractivity: 52.7695 cm^3
• Polarizability: 20.186495 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%