3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea

• ChemBase ID: 312803
• Molecular Formular: C20H20N6S4
• Molecular Mass: 472.673
• Monoisotopic Mass: 472.06322867
• SMILES: C(=S)(Nc1cc(N=C=S)ccc1)NCCCCNC(=S)Nc1cc(N=C=S)ccc1
• Canonical SMILES: S=C=Nc1cccc(c1)NC(=S)NCCCCNC(=S)Nc1cccc(c1)N=C=S
• InChI: InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
• InChIKey: QOHNRGHTJPFMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea
• IUPAC Traditional name: 3-(3-isothiocyanatophenyl)-1-(4-{[(3-isothiocyanatophenyl)carbamothioyl]amino}butyl)thiourea
• Synonyms: MRS 2578

Database IDs

• CAS Number: 711019-86-2

CALCULATED PROPERTIES

• Acid pKa: 9.01513
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 6.431232
• LogD (pH = 7.4): 6.4214134
• Log P: 6.4313607
• Molar Refractivity: 146.6374 cm^3
• Polarizability: 53.811287 Å^3
• Polar Surface Area: 72.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: P2 Receptor

Product Information

• Salt Data: Free Base