N-(1-carbamothioylbutyl)benzamide

• ChemBase ID: 235966
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C(=O)(NC(C(=S)N)CCC)c1ccccc1
• Canonical SMILES: CCCC(C(=S)N)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H16N2OS/c1-2-6-10(11(13)16)14-12(15)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H2,13,16)(H,14,15)
• InChIKey: BPCHAJADWLDUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12792747
• PubChem SID: 164291876
• PubChem CID: 61121890

CALCULATED PROPERTIES

• Acid pKa: 11.616173
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1440105
• LogD (pH = 7.4): 2.144034
• Log P: 2.1443276
• Molar Refractivity: 69.5497 cm^3
• Polarizability: 26.943298 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%