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JPR

Summary
Name:1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea
Formula:C18 H24 Cl N3 O2 S
Formal charge:0
Formula weight:381.92 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
OpenEye OEToolkits1.5.03-(3-chloro-4-methyl-phenyl)-1-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1c(ccc(c1)NC(=O)NCCSCc2oc(cc2)CN(C)C)C
SMILES_CANONICALCACTVS3.341CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1
SMILESCACTVS3.341CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C
InChIInChI1.03InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
InChIKeyInChI1.03WEYNBWVKOYCCQT-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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