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2-[(4-iodo-2-methyl-pyrazole-3-carbonyl)thiocarbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid methyl ester
SpectraBase Compound ID ChlsF4uTpmy
InChI InChI=1S/C18H21IN4O3S2/c1-23-14(11(19)9-20-23)15(24)21-18(27)22-16-13(17(25)26-2)10-7-5-3-4-6-8-12(10)28-16/h9H,3-8H2,1-2H3,(H2,21,22,24,27)
InChIKey UENRKJWOWNNSDK-UHFFFAOYSA-N
Mol Weight 532.42 g/mol
Molecular Formula C18H21IN4O3S2
Exact Mass 532.009978 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GmZY9nz2pAo
Name 2-[(4-iodo-2-methyl-pyrazole-3-carbonyl)thiocarbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid methyl ester
Alternate Name(s) 2-[[[[(4-iodo-2-methyl-3-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid methyl ester Methyl 2-[(4-iodanyl-2-methyl-pyrazol-3-yl)carbonylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate Methyl 2-[(4-iodo-2-methyl-pyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
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Formula C18H21IN4O3S2
InChI InChI=1S/C18H21IN4O3S2/c1-23-14(11(19)9-20-23)15(24)21-18(27)22-16-13(17(25)26-2)10-7-5-3-4-6-8-12(10)28-16/h9H,3-8H2,1-2H3,(H2,21,22,24,27)
InChIKey UENRKJWOWNNSDK-UHFFFAOYSA-N
Molecular Weight 532.415 g/mol
SMILES N(c1c(c2CCCCCCc2s1)C(=O)OC)C(NC(c1[n](ncc1I)C)=O)=S
SPLASH splash10-00di-7698000000-dc7f4031e8e895f4bbe3
Wiley ID 1512316