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Carbamothioic acid, [[(4-chlorobenzoyl)amino](propylamino)methylene]-, S-methyl ester

View entire compound with spectra: 1 NMR, and 2 MS (GC)

Carbamothioic acid, [[(4-chlorobenzoyl)amino](propylamino)methylene]-, S-methyl ester
SpectraBase Compound ID KyWErhUd5Ai
InChI InChI=1S/C13H16ClN3O2S/c1-3-8-15-12(17-13(19)20-2)16-11(18)9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18,19)
InChIKey OTTIXZQJGXQSHO-UHFFFAOYSA-N
Mol Weight 313.8 g/mol
Molecular Formula C13H16ClN3O2S
Exact Mass 313.065176 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 46usFlgUghS
Name Carbamothioic acid, [[(4-chlorobenzoyl)amino](propylamino)methylene]-, S-methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 313.065175639 u
Formula C13H16ClN3O2S
InChI InChI=1S/C13H16ClN3O2S/c1-3-8-15-12(17-13(19)20-2)16-11(18)9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18,19)
InChIKey OTTIXZQJGXQSHO-UHFFFAOYSA-N
Molecular Weight 313.803 g/mol
SMILES C(CN\C(=N/C(=O)C1=CC=C(Cl)C=C1)NC(=O)SC)C