3-fluorobenzene-1-carbothioamide

• ChemBase ID: 99713
• Molecular Formular: C7H6FNS
• Molecular Mass: 155.1926432
• Monoisotopic Mass: 155.02049842
• SMILES: S=C(c1cc(ccc1)F)N
• Canonical SMILES: Fc1cccc(c1)C(=S)N
• InChI: InChI=1S/C7H6FNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: JWJGEQSGAYIZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1-carbothioamide
• IUPAC Traditional name: 3-fluorobenzenecarbothioamide
• Synonyms: 3-Fluorothiobenzamide; 3-fluorobenzene-1-carbothioamide

Database IDs

• CAS Number: 72505-20-5
• MDL Number: MFCD04973323
• PubChem SID: 162085970
• PubChem CID: 2782800

CALCULATED PROPERTIES

• Acid pKa: 11.948385
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8564577
• LogD (pH = 7.4): 1.8564686
• Log P: 1.8564576
• Molar Refractivity: 43.3437 cm^3
• Polarizability: 16.18057 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.85

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 95%; 98%