N-(5-chloranyl-2-methoxy-phenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(5-chloranyl-2-methoxy-phenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(5-chloro-2-methoxy-phenyl)-4-(3-nitro-2-pyridyl)-1,4-diazepane-1-carbothioamide CAS Name: N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-2-pyridinyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(5-chloro-2-methoxyphenyl)-4-(3-nitropyridin-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(5-chloro-2-methoxy-phenyl)-4-(3-nitro-2-pyridyl)-1,4-diazepane-1-carbothioamide Formula: C18H20ClN5O3S MolecularWeight: 421.9011

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)NC(=S)N2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)NC(=S)N2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

InChI

InChI=1S/C18H20ClN5O3S/c1-27-16-6-5-13(19)12-14(16)21-18(28)23-9-3-8-22(10-11-23)17-15(24(25)26)4-2-7-20-17/h2,4-7,12H,3,8-11H2,1H3,(H,21,28)