2-(ethylamino)-2-(pyridin-3-yl)ethanethioamide dihydrochloride

• ChemBase ID: 272155
• Molecular Formular: C9H15Cl2N3S
• Molecular Mass: 268.2065
• Monoisotopic Mass: 267.03637386
• SMILES: C(=S)(C(c1cnccc1)NCC)N.Cl.Cl
• Canonical SMILES: CCNC(c1cccnc1)C(=S)N.Cl.Cl
• InChI: InChI=1S/C9H13N3S.2ClH/c1-2-12-8(9(10)13)7-4-3-5-11-6-7;;/h3-6,8,12H,2H2,1H3,(H2,10,13);2*1H
• InChIKey: OHJVZUSMEUMLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-2-(pyridin-3-yl)ethanethioamide dihydrochloride
• IUPAC Traditional name: 2-(ethylamino)-2-(pyridin-3-yl)ethanethioamide dihydrochloride
• Synonyms: 2-(ethylamino)-2-(pyridin-3-yl)ethanethioamide dihydrochloride

Database IDs

• MDL Number: MFCD18380617
• PubChem SID: 164328065
• PubChem CID: 50988342

CALCULATED PROPERTIES

• Acid pKa: 11.317918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.669896
• LogD (pH = 7.4): -1.4971324
• Log P: 0.38093182
• Molar Refractivity: 57.5407 cm^3
• Polarizability: 22.908379 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.117

Product Information

• Purity: 95%