[(2-aminoethyl)sulfanyl]methanimidamide

• ChemBase ID: 277127
• Molecular Formular: C3H9N3S
• Molecular Mass: 119.18866
• Monoisotopic Mass: 119.0517183
• SMILES: C(=N)(SCCN)N
• Canonical SMILES: NCCSC(=N)N
• InChI: InChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)
• InChIKey: NWPCXGGYSQHQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-aminoethyl)sulfanyl]methanimidamide
• IUPAC Traditional name: (2-aminoethyl)sulfanylmethanimidamide
• Synonyms: [(2-aminoethyl)sulfanyl]methanimidamide

Database IDs

• MDL Number: MFCD01741594
• PubChem SID: 164333037
• PubChem CID: 2039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.9517894
• LogD (pH = 7.4): -4.54283
• Log P: -0.64320874
• Molar Refractivity: 43.1323 cm^3
• Polarizability: 12.735065 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.674

Product Information

• Purity: 95%