2-Bromanyl-N-[(2-methyl-4-nitro-5-pyrrolidin-1-yl-phenyl)carbamothioyl]benzamide

SpectraBase Compound ID	HPYIsiCEm7k
InChI	InChI=1S/C19H19BrN4O3S/c1-12-10-17(24(26)27)16(23-8-4-5-9-23)11-15(12)21-19(28)22-18(25)13-6-2-3-7-14(13)20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,21,22,25,28)
InChIKey	NEDALNSRDOZBFG-UHFFFAOYSA-N Google Search
Mol Weight	463.35 g/mol
Molecular Formula	C19H19BrN4O3S
Exact Mass	462.036125 g/mol

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SpectraBase Spectrum ID	1Nu5kXj5YYU
Name	2-Bromanyl-N-[(2-methyl-4-nitro-5-pyrrolidin-1-yl-phenyl)carbamothioyl]benzamide
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	462.036124659 u
Formula	C19H19BrN4O3S
InChI	InChI=1S/C19H19BrN4O3S/c1-12-10-17(24(26)27)16(23-8-4-5-9-23)11-15(12)21-19(28)22-18(25)13-6-2-3-7-14(13)20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,21,22,25,28)
InChIKey	NEDALNSRDOZBFG-UHFFFAOYSA-N
Molecular Weight	463.350 g/mol
SMILES	C=1(N(=O)=O)C(=CC(=C(C1)C)NC(NC(C=1C(Br)=CC=CC1)=O)=S)N1CCCC1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.8784