ethyl N'-[3-(aminomethyl)-4-(5-phenylpentoxy)phenyl]carbamimidothioate

Systemtic Name: ethyl N'-[3-(aminomethyl)-4-(5-phenylpentoxy)phenyl]carbamimidothioate Openeye Name: 3-[3-(aminomethyl)-4-(5-phenylpentoxy)phenyl]-2-ethyl-isothiourea CAS Name: N'-[3-(aminomethyl)-4-(5-phenylpentoxy)phenyl]carbamimidothioic acid ethyl ester IUPAC Name: ethyl N'-[3-(aminomethyl)-4-(5-phenylpentoxy)phenyl]carbamimidothioate Traditional Name: 3-[3-(aminomethyl)-4-(5-phenylpentoxy)phenyl]-2-ethyl-isothiourea Formula: C21H29N3OS MolecularWeight: 371.53946

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(=NC1=CC(=C(C=C1)OCCCCCC2=CC=CC=C2)CN)N

Isomeric SMILES

CCSC(=NC1=CC(=C(C=C1)OCCCCCC2=CC=CC=C2)CN)N

InChI

InChI=1S/C21H29N3OS/c1-2-26-21(23)24-19-12-13-20(18(15-19)16-22)25-14-8-4-7-11-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15H,2,4,7-8,11,14,16,22H2,1H3,(H2,23,24)