1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate

• ChemBase ID: 277560
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: C(=S)(NC(CC(=O)OC)C(=O)OC)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC(=S)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H26N2O4S/c1-22-14(20)6-13(15(21)23-2)18-16(24)19-17-7-10-3-11(8-17)5-12(4-10)9-17/h10-13H,3-9H2,1-2H3,(H2,18,19,24)
• InChIKey: ZVRKHAPKRSUHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate
• Synonyms: 1,4-dimethyl 2-{[(adamantan-1-yl)carbamothioyl]amino}butanedioate

Database IDs

• MDL Number: MFCD19982387
• PubChem SID: 164333470
• PubChem CID: 54594667

CALCULATED PROPERTIES

• Acid pKa: 12.792507
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7615175
• LogD (pH = 7.4): 1.7615159
• Log P: 1.761518
• Molar Refractivity: 92.6958 cm^3
• Polarizability: 37.121708 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.503

Product Information

• Purity: 95%