3-[4-chloranyl-1-oxidanylidene-7-[(phenylmethyl)carbamoylamino]isochromen-3-yl]oxypropyl carbamimidothioate

Systemtic Name: 3-[4-chloranyl-1-oxidanylidene-7-[(phenylmethyl)carbamoylamino]isochromen-3-yl]oxypropyl carbamimidothioate Openeye Name: 1-benzyl-3-[3-(3-carbamimidoylsulfanylpropoxy)-4-chloro-1-oxo-isochromen-7-yl]urea CAS Name: carbamimidothioic acid 3-[[4-chloro-1-oxo-7-[[oxo-[(phenylmethyl)amino]methyl]amino]-2-benzopyran-3-yl]oxy]propyl ester IUPAC Name: 3-[7-(benzylcarbamoylamino)-4-chloro-1-oxoisochromen-3-yl]oxypropyl carbamimidothioate Traditional Name: 1-[3-[3-(amidinothio)propoxy]-4-chloro-1-keto-isochromen-7-yl]-3-benzyl-urea Formula: C21H21ClN4O4S MolecularWeight: 460.93384

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=N)N)Cl

Isomeric SMILES

C1=CC=C(C=C1)CNC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCCSC(=N)N)Cl

InChI

InChI=1S/C21H21ClN4O4S/c22-17-15-8-7-14(26-21(28)25-12-13-5-2-1-3-6-13)11-16(15)18(27)30-19(17)29-9-4-10-31-20(23)24/h1-3,5-8,11H,4,9-10,12H2,(H3,23,24)(H2,25,26,28)