3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-oxidanyl-piperazin-1-yl]propanimidamide

Systemtic Name: 3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-oxidanyl-piperazin-1-yl]propanimidamide Openeye Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxy-piperazin-1-yl]propanamidine CAS Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxy-1-piperazinyl]propanimidamide IUPAC Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxypiperazin-1-yl]propanimidamide Traditional Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-2-hydroxy-piperazino]propionamidine Formula: C21H25ClN4OS MolecularWeight: 416.9674

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(CN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O)CCC(=N)N

Isomeric SMILES

C1CN(C(CN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O)CCC(=N)N

InChI

InChI=1S/C21H25ClN4OS/c22-15-5-6-19-16(12-15)17(11-14-3-1-2-4-18(14)28-19)26-10-9-25(21(27)13-26)8-7-20(23)24/h1-6,12,17,21,27H,7-11,13H2,(H3,23,24)