General Information of the Compound
| Compound ID |
CP0090191
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| Compound Name |
1-(3-isothiocyanatophenyl)-3-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea
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| Synonyms |
MRS 2578
MRS-2578
MRS2578
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| Structure |
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| Formula |
C20H20N6S4
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| Molecular Weight |
472.69
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| Canonical SMILES |
S=C=Nc1cccc(NC(=S)NCCCCNC(=S)Nc2cccc(c2)N=C=S)c1
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| 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)
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| InChIKey |
QOHNRGHTJPFMSL-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02796, P2Y purinoceptor 6
Protein ID: PT05781, P2Y purinoceptor 6
Clinical Information about the Compound