N-(3-chloranyl-4-methyl-phenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(3-chloranyl-4-methyl-phenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(3-chloro-4-methyl-phenyl)-4-(3-nitro-2-pyridyl)-1,4-diazepane-1-carbothioamide CAS Name: N-(3-chloro-4-methylphenyl)-4-(3-nitro-2-pyridinyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(3-chloro-4-methylphenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(3-chloro-4-methyl-phenyl)-4-(3-nitro-2-pyridyl)-1,4-diazepane-1-carbothioamide Formula: C18H20ClN5O2S MolecularWeight: 405.9017

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)N2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-])Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)N2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-])Cl

InChI

InChI=1S/C18H20ClN5O2S/c1-13-5-6-14(12-15(13)19)21-18(27)23-9-3-8-22(10-11-23)17-16(24(25)26)4-2-7-20-17/h2,4-7,12H,3,8-11H2,1H3,(H,21,27)