N-[carbamothioyl(cyclopropyl)methyl]benzamide

• ChemBase ID: 284037
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: N(C(=O)c1ccccc1)C(C1CC1)C(=S)N
• Canonical SMILES: O=C(c1ccccc1)NC(C(=S)N)C1CC1
• InChI: InChI=1S/C12H14N2OS/c13-11(16)10(8-6-7-8)14-12(15)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H2,13,16)(H,14,15)
• InChIKey: QXZWMAIADKSTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[carbamothioyl(cyclopropyl)methyl]benzamide
• IUPAC Traditional name: N-[carbamothioyl(cyclopropyl)methyl]benzamide
• Synonyms: N-[carbamothioyl(cyclopropyl)methyl]benzamide

Database IDs

• MDL Number: MFCD20391570
• PubChem SID: 180669568
• PubChem CID: 54595848

CALCULATED PROPERTIES

• Acid pKa: 11.5507555
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6006342
• LogD (pH = 7.4): 1.6006616
• Log P: 1.601006
• Molar Refractivity: 67.6181 cm^3
• Polarizability: 26.21028 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.078

Product Information

• Purity: 95%