1-(2-chloranyl-5-nitro-phenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

Systemtic Name: 1-(2-chloranyl-5-nitro-phenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Openeye Name: 1-(2-chloro-5-nitro-phenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea CAS Name: 1-(2-chloro-5-nitrophenyl)-3-[[4-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]thiourea IUPAC Name: 1-(2-chloro-5-nitrophenyl)-3-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea Traditional Name: 1-(2-chloro-5-nitro-phenyl)-3-[4-(pyrrolidin-1-ium-1-ylmethyl)benzyl]thiourea Formula: C19H22ClN4O2S+ MolecularWeight: 405.92158

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=CC=C(C=C2)CNC(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C1CC[NH+](C1)CC2=CC=C(C=C2)CNC(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C19H21ClN4O2S/c20-17-8-7-16(24(25)26)11-18(17)22-19(27)21-12-14-3-5-15(6-4-14)13-23-9-1-2-10-23/h3-8,11H,1-2,9-10,12-13H2,(H2,21,22,27)/p+1