1-aminocyclopentane-1-carbothioamide

• ChemBase ID: 278766
• Molecular Formular: C6H12N2S
• Molecular Mass: 144.23788
• Monoisotopic Mass: 144.07211939
• SMILES: C(=S)(C1(N)CCCC1)N
• Canonical SMILES: NC(=S)C1(N)CCCC1
• InChI: InChI=1S/C6H12N2S/c7-5(9)6(8)3-1-2-4-6/h1-4,8H2,(H2,7,9)
• InChIKey: JQMJLBHRSIEGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclopentane-1-carbothioamide
• IUPAC Traditional name: 1-aminocyclopentane-1-carbothioamide
• Synonyms: 1-aminocyclopentane-1-carbothioamide

Database IDs

• MDL Number: MFCD19982628
• PubChem SID: 164334676
• PubChem CID: 54594981

CALCULATED PROPERTIES

• Acid pKa: 11.516926
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.4646525
• LogD (pH = 7.4): -1.8432915
• Log P: 0.617345
• Molar Refractivity: 42.2695 cm^3
• Polarizability: 17.16491 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.085

Product Information

• Purity: 95%