(2E)-3-amino-2-(2-amino-1,3-thiazol-4-yl)but-2-enenitrile

• ChemBase ID: 252434
• Molecular Formular: C7H8N4S
• Molecular Mass: 180.23022
• Monoisotopic Mass: 180.04696728
• SMILES: c1(/C(=C(\N)/C)/C#N)nc(sc1)N
• Canonical SMILES: N#C/C(=C(/N)\C)/c1csc(n1)N
• InChI: InChI=1S/C7H8N4S/c1-4(9)5(2-8)6-3-12-7(10)11-6/h3H,9H2,1H3,(H2,10,11)/b5-4-
• InChIKey: NGTNUCOMPUMJKP-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-amino-2-(2-amino-1,3-thiazol-4-yl)but-2-enenitrile
• IUPAC Traditional name: (2E)-3-amino-2-(2-amino-1,3-thiazol-4-yl)but-2-enenitrile
• Synonyms: (2E)-3-amino-2-(2-amino-1,3-thiazol-4-yl)but-2-enenitrile

Database IDs

• MDL Number: MFCD02360473
• PubChem SID: 164308344
• PubChem CID: 1186081

CALCULATED PROPERTIES

• Acid pKa: 16.511444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16891915
• LogD (pH = 7.4): 0.17034556
• Log P: 0.17036377
• Molar Refractivity: 49.1872 cm^3
• Polarizability: 17.457197 Å^3
• Polar Surface Area: 88.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.462

Product Information

• Purity: 95%