1,3-bis[2-[2-(pyren-1-ylmethylcarbamothioylamino)ethoxy]ethyl]thiourea

Systemtic Name: 1,3-bis[2-[2-(pyren-1-ylmethylcarbamothioylamino)ethoxy]ethyl]thiourea Openeye Name: 1,3-bis[2-[2-(pyren-1-ylmethylcarbamothioylamino)ethoxy]ethyl]thiourea CAS Name: 1,3-bis[2-[2-[[(1-pyrenylmethylamino)-sulfanylidenemethyl]amino]ethoxy]ethyl]thiourea IUPAC Name: 1,3-bis[2-[2-(pyren-1-ylmethylcarbamothioylamino)ethoxy]ethyl]thiourea Traditional Name: 1,3-bis[2-[2-(pyren-1-ylmethylthiocarbamoylamino)ethoxy]ethyl]thiourea Formula: C45H44N6O2S3 MolecularWeight: 797.06486

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CNC(=S)NCCOCCNC(=S)NCCOCCNC(=S)NCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5

Isomeric SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CNC(=S)NCCOCCNC(=S)NCCOCCNC(=S)NCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5

InChI

InChI=1S/C45H44N6O2S3/c54-43(46-19-23-52-25-21-48-44(55)50-27-35-13-11-33-9-7-29-3-1-5-31-15-17-37(35)41(33)39(29)31)47-20-24-53-26-22-49-45(56)51-28-36-14-12-34-10-8-30-4-2-6-32-16-18-38(36)42(34)40(30)32/h1-18H,19-28H2,(H2,46,47,54)(H2,48,50,55)(H2,49,51,56)