2-amino-5-(propan-2-yl)thiophene-3-carbonitrile

• ChemBase ID: 806170
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: s1c(c(cc1C(C)C)C#N)N
• Canonical SMILES: N#Cc1cc(sc1N)C(C)C
• InChI: InChI=1S/C8H10N2S/c1-5(2)7-3-6(4-9)8(10)11-7/h3,5H,10H2,1-2H3
• InChIKey: TXDCULBQLGOIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(propan-2-yl)thiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-isopropylthiophene-3-carbonitrile
• Synonyms: 2-AMINO-5-(1-METHYLETHYL)-3-THIOPHENECARBONITRILE

Database IDs

• CAS Number: 612504-41-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3243024
• LogD (pH = 7.4): 2.3243024
• Log P: 2.3243024
• Molar Refractivity: 46.7976 cm^3
• Polarizability: 17.401129 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%