N-phenyl{[(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)methyl]sulfanyl}carbothioamide

• ChemBase ID: 131725
• Molecular Formular: C17H15N3OS3
• Molecular Mass: 373.5155
• Monoisotopic Mass: 373.03772512
• SMILES: c1ccc(cc1)NC(=S)SCC1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: S=C(Nc1ccccc1)SCC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C17H15N3OS3/c21-15-14(11-24-17(23)18-12-7-3-1-4-8-12)19-16(22)20(15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,23)(H,19,22)
• InChIKey: YKFOAIHDKYNTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl{[(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)methyl]sulfanyl}carbothioamide
• IUPAC Traditional name: N-phenyl{[(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)methyl]sulfanyl}carbothioamide
• Synonyms: PTH-(S-phenylthiocarbamyl)cysteine

Database IDs

• CAS Number: 4094-50-2
• MDL Number: MFCD00057208
• PubChem SID: 24899023; 162226002
• PubChem CID: 3508855

CALCULATED PROPERTIES

• Acid pKa: 10.843781
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.576774
• LogD (pH = 7.4): 4.5766263
• Log P: 4.576776
• Molar Refractivity: 108.522 cm^3
• Polarizability: 41.85913 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3