3-(4-chloranyl-1-oxidanylidene-isochromen-3-yl)oxypropyl carbamimidothioate

Systemtic Name: 3-(4-chloranyl-1-oxidanylidene-isochromen-3-yl)oxypropyl carbamimidothioate Openeye Name: 2-[3-(4-chloro-1-oxo-isochromen-3-yl)oxypropyl]isothiourea CAS Name: carbamimidothioic acid 3-[(4-chloro-1-oxo-2-benzopyran-3-yl)oxy]propyl ester IUPAC Name: 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate Traditional Name: 2-[3-(4-chloro-1-keto-isochromen-3-yl)oxypropyl]isothiourea Formula: C13H13ClN2O3S MolecularWeight: 312.77192

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=C(OC2=O)OCCCSC(=N)N)Cl

Isomeric SMILES

C1=CC=C2C(=C1)C(=C(OC2=O)OCCCSC(=N)N)Cl

InChI

InChI=1S/C13H13ClN2O3S/c14-10-8-4-1-2-5-9(8)11(17)19-12(10)18-6-3-7-20-13(15)16/h1-2,4-5H,3,6-7H2,(H3,15,16)