N-(2-chloranyl-5-nitro-phenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(2-chloranyl-5-nitro-phenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(2-chloro-5-nitro-phenyl)-4-[(5-methylisoxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-3-isoxazolyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-(2-chloro-5-nitro-phenyl)-4-[(5-methylisoxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide Formula: C16H19ClN5O3S+ MolecularWeight: 396.87176

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NO1)C[NH+]2CCN(CC2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=CC(=NO1)C[NH+]2CCN(CC2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C16H18ClN5O3S/c1-11-8-12(19-25-11)10-20-4-6-21(7-5-20)16(26)18-15-9-13(22(23)24)2-3-14(15)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,26)/p+1