(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea trihydrate

Systemtic Name: (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea trihydrate Openeye Name: (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea trihydrate CAS Name: (3E)-1-(3-fluorophenyl)-3-(1-methyl-2-pyrrolidinylidene)urea trihydrate IUPAC Name: (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea trihydrate Traditional Name: (3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea trihydrate Formula: C96H118F8N24O11 MolecularWeight: 1936.105546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.CN1CCCC1=NC(=O)NC2=CC(=CC=C2)F.O.O.O

Isomeric SMILES

CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.CN1/C(=N/C(=O)NC2=CC(=CC=C2)F)/CCC1.O.O.O

InChI

InChI=1S/8C12H14FN3O.3H2O/c8*1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10;;;/h8*2,4-5,8H,3,6-7H2,1H3,(H,14,17);3*1H2/b8*15-11+;;;