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Methyl [4-({[(3-pyridinylmethyl)amino]carbothioyl}amino)phenyl]acetate

View entire compound with spectra: 2 NMR

Methyl [4-({[(3-pyridinylmethyl)amino]carbothioyl}amino)phenyl]acetate
SpectraBase Compound ID 7c616kU9dF5
InChI InChI=1S/C16H17N3O2S/c1-21-15(20)9-12-4-6-14(7-5-12)19-16(22)18-11-13-3-2-8-17-10-13/h2-8,10H,9,11H2,1H3,(H2,18,19,22)
InChIKey SSJVNSFDLNOFNX-UHFFFAOYSA-N
Mol Weight 315.39 g/mol
Molecular Formula C16H17N3O2S
Exact Mass 315.104148 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6u6j209JFHT
Name Methyl [4-({[(3-pyridinylmethyl)amino]carbothioyl}amino)phenyl]acetate
Comments Computed using HOSE algorithm
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Exact Mass 315.104147971 u
Formula C16H17N3O2S
InChI InChI=1S/C16H17N3O2S/c1-21-15(20)9-12-4-6-14(7-5-12)19-16(22)18-11-13-3-2-8-17-10-13/h2-8,10H,9,11H2,1H3,(H2,18,19,22)
InChIKey SSJVNSFDLNOFNX-UHFFFAOYSA-N
Molecular Weight 315.391 g/mol
SMILES N(C(=S)NCC1=CN=CC=C1)C=1C=CC(CC(=O)OC)=CC1