4-amino-N-methylpiperidine-1-carbothioamide hydrochloride

• ChemBase ID: 55279
• Molecular Formular: C7H16ClN3S
• Molecular Mass: 209.74004
• Monoisotopic Mass: 209.07534621
• SMILES: C(=S)(N1CCC(CC1)N)NC.Cl
• Canonical SMILES: CNC(=S)N1CCC(CC1)N.Cl
• InChI: InChI=1S/C7H15N3S.ClH/c1-9-7(11)10-4-2-6(8)3-5-10;/h6H,2-5,8H2,1H3,(H,9,11);1H
• InChIKey: HWUQBGBPZXNTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methylpiperidine-1-carbothioamide hydrochloride
• IUPAC Traditional name: 4-amino-N-methylpiperidine-1-carbothioamide hydrochloride
• Synonyms: 4-Amino-N-methylpiperidine-1-carbothioamide hydrochloride

Database IDs

• MDL Number: MFCD13857417
• PubChem SID: 162060042
• PubChem CID: 56773536

CALCULATED PROPERTIES

• Acid pKa: 14.368668
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.6095507
• LogD (pH = 7.4): -3.0406678
• Log P: -0.5917583
• Molar Refractivity: 51.2054 cm^3
• Polarizability: 20.134892 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false