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4-{2-[carboxy)thiocarbamoyl)]-1-methylpyrrol-3-yl}-3-thioallophanic acid, diethyl ester

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4-{2-[carboxy)thiocarbamoyl)]-1-methylpyrrol-3-yl}-3-thioallophanic acid, diethyl ester
SpectraBase Compound ID LdRoMskatc4
InChI InChI=1S/C13H18N4O4S2/c1-4-20-12(18)15-10(22)9-8(6-7-17(9)3)14-11(23)16-13(19)21-5-2/h6-7H,4-5H2,1-3H3,(H,15,18,22)(H2,14,16,19,23)
InChIKey NSPPKQCHKKRWNE-UHFFFAOYSA-N
Mol Weight 358.43 g/mol
Molecular Formula C13H18N4O4S2
Exact Mass 358.076947 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6H6YQx0NEkP
Name 1-Methyl-3-(3-ethoxycarbonyl-thioureido)-pyrrole-2-(N-ethoxycarbonyl-thiocarboxamide)
CAS Registry Number 72089-80-6
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C13H18N4O4S2
InChI InChI=1S/C13H18N4O4S2/c1-4-20-12(18)15-10(22)9-8(6-7-17(9)3)14-11(23)16-13(19)21-5-2/h6-7H,4-5H2,1-3H3,(H,15,18,22)(H2,14,16,19,23)
InChIKey NSPPKQCHKKRWNE-UHFFFAOYSA-N
Instrument Name Jeol FX-100
Literature Reference L. Grehn, Chemica Scripta 13, 78 (1978).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent DMSO-D6