4-isothiocyanatobenzamide

• ChemBase ID: 268282
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: C(=Nc1ccc(C(=O)N)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C8H6N2OS/c9-8(11)6-1-3-7(4-2-6)10-5-12/h1-4H,(H2,9,11)
• InChIKey: JEOVSZUEMCUDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatobenzamide
• IUPAC Traditional name: 4-isothiocyanatobenzamide
• Synonyms: 4-isothiocyanatobenzamide

Database IDs

• MDL Number: MFCD11131115
• PubChem SID: 164324192
• PubChem CID: 18521883

CALCULATED PROPERTIES

• Acid pKa: 14.122735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8457104
• LogD (pH = 7.4): 1.8457114
• Log P: 1.8457114
• Molar Refractivity: 52.1993 cm^3
• Polarizability: 18.851765 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%