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

• ChemBase ID: 154442
• Molecular Formular: C20H20N6S4
• Molecular Mass: 472.673
• Monoisotopic Mass: 472.06322867
• SMILES: c1cc(cc(c1)N=C=S)NC(=S)NCCCCNC(=S)Nc1cccc(c1)N=C=S
• 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: 1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane; MRS 2578

Database IDs

• CAS Number: 711019-86-2
• MDL Number: MFCD07370141
• PubChem SID: 162248581; 24724530
• PubChem CID: 16078986

CALCULATED PROPERTIES

• Acid pKa: 9.01513
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 6.431232
• LogD (pH = 7.4): 6.421413
• 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

Physical Property

• Solubility: DMSO: >5 mg/mL; H2O: insoluble
• Apperance: white powder

Safety Information

• Storage Condition: desiccated; under inert gas
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C20H20N6S4

DETAILS

Sigma Aldrich - M0319

Biochem/physiol Actions
Potent and irreversible antagonist of P2Y6 nucleotide receptor.
Caution
Material is air-sensitive.