2-amino-4-cyclopropyl-1,3-thiazole-5-carbonitrile

• ChemBase ID: 796007
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: s1c(nc(c1C#N)C1CC1)N
• Canonical SMILES: N#Cc1sc(nc1C1CC1)N
• InChI: InChI=1S/C7H7N3S/c8-3-5-6(4-1-2-4)10-7(9)11-5/h4H,1-2H2,(H2,9,10)
• InChIKey: BSHQTNDBCYESPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-cyclopropyl-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-cyclopropyl-1,3-thiazole-5-carbonitrile
• Synonyms: 2-amino-4-cyclopropylthiazole-5-carbonitrile

CALCULATED PROPERTIES

• Acid pKa: 16.094944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3866296
• LogD (pH = 7.4): 1.3870592
• Log P: 1.3870647
• Molar Refractivity: 42.9365 cm^3
• Polarizability: 15.847504 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%