5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-amine

• ChemBase ID: 289001
• Molecular Formular: C9H15N3S2
• Molecular Mass: 229.3655
• Monoisotopic Mass: 229.0707395
• SMILES: Nc1ncc(SCCN2CCCC2)s1
• Canonical SMILES: Nc1ncc(s1)SCCN1CCCC1
• InChI: InChI=1S/C9H15N3S2/c10-9-11-7-8(14-9)13-6-5-12-3-1-2-4-12/h7H,1-6H2,(H2,10,11)
• InChIKey: NFRDWNOGNVXNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-thiazol-2-amine
• Synonyms: 5-(2-(Pyrrolidin-1-yl)ethylthio)thiazol-2-amine

Database IDs

• CAS Number: 1042777-99-0
• MDL Number: MFCD11171355
• PubChem SID: 180674532
• PubChem CID: 28782678

CALCULATED PROPERTIES

• Acid pKa: 16.827717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2678703
• LogD (pH = 7.4): 0.5091167
• Log P: 1.4463323
• Molar Refractivity: 63.1222 cm^3
• Polarizability: 24.153002 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%