4-(adamantan-1-yl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 16432
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: C12(c3c(sc(n3)N)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1sc(nc1C12CC3CC(C2)CC(C1)C3)N
• InChI: InChI=1S/C14H20N2S/c1-8-12(16-13(15)17-8)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-7H2,1H3,(H2,15,16)
• InChIKey: KEPZEVZDHSROMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(adamantan-1-yl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-Adamantan-1-yl-5-methyl-thiazol-2-ylamine; 4-(1-adamantyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 201992-89-4
• MDL Number: MFCD00188088
• PubChem SID: 160979739
• PubChem CID: 2836058

CALCULATED PROPERTIES

• Acid pKa: 17.84354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6882527
• LogD (pH = 7.4): 3.8648846
• Log P: 3.8677156
• Molar Refractivity: 70.8325 cm^3
• Polarizability: 27.139492 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false