3-amino-1-cyclopentyl-1H-pyrazole-4-carbothioamide

• ChemBase ID: 240287
• Molecular Formular: C9H14N4S
• Molecular Mass: 210.29926
• Monoisotopic Mass: 210.09391747
• SMILES: c1(c(nn(c1)C1CCCC1)N)C(=S)N
• Canonical SMILES: NC(=S)c1cn(nc1N)C1CCCC1
• InChI: InChI=1S/C9H14N4S/c10-8-7(9(11)14)5-13(12-8)6-3-1-2-4-6/h5-6H,1-4H2,(H2,10,12)(H2,11,14)
• InChIKey: IYCFXKPCKLNNQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-cyclopentyl-1H-pyrazole-4-carbothioamide
• IUPAC Traditional name: 3-amino-1-cyclopentylpyrazole-4-carbothioamide
• Synonyms: 3-amino-1-cyclopentyl-1H-pyrazole-4-carbothioamide

Database IDs

• MDL Number: MFCD22392102
• PubChem SID: 164296197
• PubChem CID: 71756515

CALCULATED PROPERTIES

• Acid pKa: 10.372071
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2599527
• LogD (pH = 7.4): 1.2622061
• Log P: 1.2618492
• Molar Refractivity: 73.4578 cm^3
• Polarizability: 22.871899 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.969

Product Information

• Purity: 95%