4-chloro-N-(4-formylpiperazine-1-carbothioyl)benzamide

• ChemBase ID: 74569
• Molecular Formular: C13H14ClN3O2S
• Molecular Mass: 311.78716
• Monoisotopic Mass: 311.04952538
• SMILES: N(C(=S)N1CCN(CC1)C=O)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: O=CN1CCN(CC1)C(=S)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN3O2S/c14-11-3-1-10(2-4-11)12(19)15-13(20)17-7-5-16(9-18)6-8-17/h1-4,9H,5-8H2,(H,15,19,20)
• InChIKey: SHKURZAEHROCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-formylpiperazine-1-carbothioyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(4-formylpiperazine-1-carbothioyl)benzamide
• Synonyms: 1-(4-Chlorobenzoyl)-3-(4-formylpiperazinyl)thiourea

Database IDs

• MDL Number: MFCD01859602
• PubChem SID: 162039488
• PubChem CID: 820504

CALCULATED PROPERTIES

• Acid pKa: 13.915266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4455019
• LogD (pH = 7.4): 1.4455272
• Log P: 1.4455305
• Molar Refractivity: 81.7989 cm^3
• Polarizability: 31.17004 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant