4,4-dimethyl-4H,5H,6H-cyclopenta[d][1,3]thiazol-2-amine

• ChemBase ID: 118910
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: c12nc(sc1CCC2(C)C)N
• Canonical SMILES: Nc1sc2c(n1)C(CC2)(C)C
• InChI: InChI=1S/C8H12N2S/c1-8(2)4-3-5-6(8)10-7(9)11-5/h3-4H2,1-2H3,(H2,9,10)
• InChIKey: MARLCVHEFBWNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-4H,5H,6H-cyclopenta[d][1,3]thiazol-2-amine
• IUPAC Traditional name: 4,4-dimethyl-5H,6H-cyclopenta[d][1,3]thiazol-2-amine
• Synonyms: 4,4-dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine

Database IDs

• CAS Number: 1182284-47-4
• MDL Number: MFCD12923025
• PubChem SID: 162102942
• PubChem CID: 45496802

CALCULATED PROPERTIES

• Acid pKa: 17.74373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4446208
• LogD (pH = 7.4): 2.5980215
• Log P: 2.6004043
• Molar Refractivity: 46.9111 cm^3
• Polarizability: 17.55875 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.829

Product Information

• Purity: 95+%