4-(1,3-thiazol-2-yl)piperazine-1-carbothioamide

• ChemBase ID: 270249
• Molecular Formular: C8H12N4S2
• Molecular Mass: 228.33768
• Monoisotopic Mass: 228.0503384
• SMILES: c1(N2CCN(C(=S)N)CC2)nccs1
• Canonical SMILES: NC(=S)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C8H12N4S2/c9-7(13)11-2-4-12(5-3-11)8-10-1-6-14-8/h1,6H,2-5H2,(H2,9,13)
• InChIKey: KJCDPAIWJCPEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
• IUPAC Traditional name: 4-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
• Synonyms: 4-(1,3-thiazol-2-yl)piperazine-1-carbothioamide

Database IDs

• MDL Number: MFCD09811650
• PubChem SID: 164326159
• PubChem CID: 20117496

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0529286
• LogD (pH = 7.4): 1.0546484
• Log P: 1.0546705
• Molar Refractivity: 62.1572 cm^3
• Polarizability: 23.437227 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.744004
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.38

Product Information

• Purity: 95%