General Information of the Compound
| Compound ID |
CP0941591
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| Compound Name |
2-[2-(2-Carbamimidoylsulfanylmethyl-phenylsulfanyl)-3-methyl-benzyl]-isothiourea hydrobromide
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| Structure |
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| Formula |
C17H21BrN4S3
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| Molecular Weight |
457.488
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| Canonical SMILES |
Br.Cc1cccc(CSC(=N)N)c1Sc1ccccc1CSC(=N)N
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| InChI |
InChI=1S/C17H20N4S3.BrH/c1-11-5-4-7-13(10-23-17(20)21)15(11)24-14-8-3-2-6-12(14)9-22-16(18)19;/h2-8H,9-10H2,1H3,(H3,18,19)(H3,20,21);1H
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| InChIKey |
URUWETIJKIWJOQ-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