1-acetamido-3-(phenylmethyl)-1-(1,3-thiazol-2-yl)urea dihydrate

Systemtic Name: 1-acetamido-3-(phenylmethyl)-1-(1,3-thiazol-2-yl)urea dihydrate Openeye Name: 1-acetamido-3-benzyl-1-thiazol-2-yl-urea dihydrate CAS Name: 1-acetamido-3-(phenylmethyl)-1-(2-thiazolyl)urea dihydrate IUPAC Name: 1-acetamido-3-benzyl-1-(1,3-thiazol-2-yl)urea dihydrate Traditional Name: 1-acetamido-3-benzyl-1-thiazol-2-yl-urea dihydrate Formula: C39H46N12O8S3 MolecularWeight: 907.05314

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NN(C1=NC=CS1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CS1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CS1)C(=O)NCC2=CC=CC=C2.O.O

Isomeric SMILES

CC(=O)NN(C1=NC=CS1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CS1)C(=O)NCC2=CC=CC=C2.CC(=O)NN(C1=NC=CS1)C(=O)NCC2=CC=CC=C2.O.O

InChI

InChI=1S/3C13H14N4O2S.2H2O/c3*1-10(18)16-17(13-14-7-8-20-13)12(19)15-9-11-5-3-2-4-6-11;;/h3*2-8H,9H2,1H3,(H,15,19)(H,16,18);2*1H2