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

Systemtic Name: N-(3-chloranyl-2-methyl-phenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(3-chloro-2-methyl-phenyl)-4-(3-nitro-2-pyridyl)-1,4-diazepane-1-carbothioamide CAS Name: N-(3-chloro-2-methylphenyl)-4-(3-nitro-2-pyridinyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(3-chloro-2-methylphenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(3-chloro-2-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=CC=C1Cl)NC(=S)N2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=S)N2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

InChI

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