N-(1-carbamothioylpropyl)benzamide

• ChemBase ID: 275235
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C(=O)(NC(C(=S)N)CC)c1ccccc1
• Canonical SMILES: CCC(C(=S)N)NC(=O)c1ccccc1
• InChI: InChI=1S/C11H14N2OS/c1-2-9(10(12)15)13-11(14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,12,15)(H,13,14)
• InChIKey: QYDNVCLWSYILGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamothioylpropyl)benzamide
• IUPAC Traditional name: N-(1-carbamothioylpropyl)benzamide
• Synonyms: N-(1-carbamothioylpropyl)benzamide

Database IDs

• MDL Number: MFCD12792661
• PubChem SID: 164331145
• PubChem CID: 54593593

CALCULATED PROPERTIES

• Acid pKa: 11.619799
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6994444
• LogD (pH = 7.4): 1.6994677
• Log P: 1.6997591
• Molar Refractivity: 64.9487 cm^3
• Polarizability: 25.099045 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%