2-tert-butyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine

• ChemBase ID: 113573
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1(c(c2c(n1)CSC2)N)C(C)(C)C
• Canonical SMILES: Nc1c2CSCc2nn1C(C)(C)C
• InChI: InChI=1S/C9H15N3S/c1-9(2,3)12-8(10)6-4-13-5-7(6)11-12/h4-5,10H2,1-3H3
• InChIKey: SRQDHVKBHBYCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-2H,4H,6H-thieno[3,4-c]pyrazol-3-amine
• IUPAC Traditional name: 2-tert-butyl-4H,6H-thieno[3,4-c]pyrazol-3-amine
• Synonyms: 2-tert-Butyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03030148
• PubChem SID: 162100177
• PubChem CID: 2049329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1071211
• LogD (pH = 7.4): 1.1078159
• Log P: 1.1078247
• Molar Refractivity: 68.3962 cm^3
• Polarizability: 21.568386 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.329

Product Information

• Purity: 95+%