1-(2-chloroethyl)-3-[3-(2-chloroethylcarbamoylamino)-4-methyl-phenyl]urea hydrate

Systemtic Name: 1-(2-chloroethyl)-3-[3-(2-chloroethylcarbamoylamino)-4-methyl-phenyl]urea hydrate Openeye Name: 1-(2-chloroethyl)-3-[3-(2-chloroethylcarbamoylamino)-4-methyl-phenyl]urea hydrate CAS Name: 1-(2-chloroethyl)-3-[3-[[(2-chloroethylamino)-oxomethyl]amino]-4-methylphenyl]urea hydrate IUPAC Name: 1-(2-chloroethyl)-3-[3-(2-chloroethylcarbamoylamino)-4-methylphenyl]urea hydrate Traditional Name: 1-(2-chloroethyl)-3-[3-(2-chloroethylcarbamoylamino)-4-methyl-phenyl]urea hydrate Formula: C13H20Cl2N4O3 MolecularWeight: 351.2289

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)NCCCl)NC(=O)NCCCl.O

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)NCCCl)NC(=O)NCCCl.O

InChI

InChI=1S/C13H18Cl2N4O2.H2O/c1-9-2-3-10(18-12(20)16-6-4-14)8-11(9)19-13(21)17-7-5-15;/h2-3,8H,4-7H2,1H3,(H2,16,18,20)(H2,17,19,21);1H2