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

Systemtic Name: 3-[4-chloranyl-1-oxidanylidene-7-(phenylcarbamoylamino)isochromen-3-yl]oxypropyl carbamimidothioate Openeye Name: 1-[3-(3-carbamimidoylsulfanylpropoxy)-4-chloro-1-oxo-isochromen-7-yl]-3-phenyl-urea CAS Name: carbamimidothioic acid 3-[[7-[[anilino(oxo)methyl]amino]-4-chloro-1-oxo-2-benzopyran-3-yl]oxy]propyl ester IUPAC Name: 3-[4-chloro-1-oxo-7-(phenylcarbamoylamino)isochromen-3-yl]oxypropyl carbamimidothioate Traditional Name: 1-[3-[3-(amidinothio)propoxy]-4-chloro-1-keto-isochromen-7-yl]-3-phenyl-urea Formula: C20H19ClN4O4S MolecularWeight: 446.90726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H19ClN4O4S/c21-16-14-8-7-13(25-20(27)24-12-5-2-1-3-6-12)11-15(14)17(26)29-18(16)28-9-4-10-30-19(22)23/h1-3,5-8,11H,4,9-10H2,(H3,22,23)(H2,24,25,27)