3-{4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl}-1-phenylthiourea

• ChemBase ID: 155269
• Molecular Formular: C20H22N4OS2
• Molecular Mass: 398.54488
• Monoisotopic Mass: 398.12350334
• SMILES: c1ccc(cc1)NC(=S)NCCCC[C@H]1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: S=C(Nc1ccccc1)NCCCC[C@@H]1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C20H22N4OS2/c25-18-17(23-20(27)24(18)16-11-5-2-6-12-16)13-7-8-14-21-19(26)22-15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,23,27)(H2,21,22,26)/t17-/m0/s1
• InChIKey: BUPYRERCBPFRFM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl}-1-phenylthiourea
• IUPAC Traditional name: 3-{4-[(4S)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]butyl}-1-phenylthiourea
• Synonyms: PTH-(ε-phenylthiocarbamyl)lysine

Database IDs

• CAS Number: 5657-26-1
• EC Number: 227-106-1
• MDL Number: MFCD00151476
• PubChem SID: 162249407; 24898207
• PubChem CID: 1550115

CALCULATED PROPERTIES

• Acid pKa: 9.488728
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 4.37452
• LogD (pH = 7.4): 4.3712115
• Log P: 4.3745623
• Molar Refractivity: 118.0839 cm^3
• Polarizability: 45.427357 Å^3
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C20H22N4OS2