1-(adamantan-1-yl)-3-[(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl]thiourea

• ChemBase ID: 60127
• Molecular Formular: C30H38N4S
• Molecular Mass: 486.71452
• Monoisotopic Mass: 486.28171824
• SMILES: N12C([C@H](c3c4c(ncc3)cccc4)NC(=S)NC34CC5CC(C4)CC(C3)C5)CC(C(C1)C=C)CC2
• Canonical SMILES: C=CC1CN2CCC1CC2[C@H](c1ccnc2c1cccc2)NC(=S)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C30H38N4S/c1-2-22-18-34-10-8-23(22)14-27(34)28(25-7-9-31-26-6-4-3-5-24(25)26)32-29(35)33-30-15-19-11-20(16-30)13-21(12-19)17-30/h2-7,9,19-23,27-28H,1,8,10-18H2,(H2,32,33,35)/t19?,20?,21?,22?,23?,27?,28-,30?/m0/s1
• InChIKey: CEEKKKKVGBEIOA-ZKZBRXMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-3-[(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl]thiourea
• IUPAC Traditional name: 1-(adamantan-1-yl)-3-[(S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methyl]thiourea
• Synonyms: N-1-Adamantyl-N'-[(9S)-cinchonan-9-yl]thiourea

Database IDs

• MDL Number: MFCD19103270
• PubChem SID: 162025868
• PubChem CID: 53216178

CALCULATED PROPERTIES

• Acid pKa: 11.82902
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2553513
• LogD (pH = 7.4): 3.9852855
• Log P: 5.2545066
• Molar Refractivity: 146.5128 cm^3
• Polarizability: 59.066864 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false