N-(3-carbamothioylphenyl)cyclopropanecarboxamide

• ChemBase ID: 249892
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: C(=O)(C1CC1)Nc1cc(C(=S)N)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)C(=S)N
• InChI: InChI=1S/C11H12N2OS/c12-10(15)8-2-1-3-9(6-8)13-11(14)7-4-5-7/h1-3,6-7H,4-5H2,(H2,12,15)(H,13,14)
• InChIKey: KIQYNSJQHTZBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamothioylphenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(3-carbamothioylphenyl)cyclopropanecarboxamide
• Synonyms: N-[3-(aminocarbonothioyl)phenyl]cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD07325397
• PubChem SID: 164305802
• PubChem CID: 4962778

CALCULATED PROPERTIES

• Acid pKa: 12.309242
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7312623
• LogD (pH = 7.4): 1.7312667
• Log P: 1.7312623
• Molar Refractivity: 65.3895 cm^3
• Polarizability: 24.364517 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.016

Product Information

• Purity: 95%