N-cyclohexyl-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 231366
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: C1(=NC(c2ccc([N+](=O)[O-])cc2)CS1)NC1CCCCC1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1CSC(=N1)NC1CCCCC1
• InChI: InChI=1S/C15H19N3O2S/c19-18(20)13-8-6-11(7-9-13)14-10-21-15(17-14)16-12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,16,17)
• InChIKey: OPNNYNPODPKQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-cyclohexyl-4-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: Cyclohexyl-[4-(4-nitro-phenyl)-4,5-dihydro-thiazol-2-yl]-amine

Database IDs

• MDL Number: MFCD03653128
• PubChem SID: 164287276
• PubChem CID: 3702059

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9161146
• LogD (pH = 7.4): 3.41806
• Log P: 4.0070305
• Molar Refractivity: 85.0916 cm^3
• Polarizability: 32.254353 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.049

Product Information

• Purity: 95%