8SJ

(4-nitrophenyl)methyl carbamimidothioate

Created:2017-03-03
Last modified:  2017-03-15

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Chemical Details

Formal Charge0
Atom Count23
Chiral Atom Count0
Bond Count23
Aromatic Bond Count6
2D diagram of 8SJ

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Chemical Component Summary

Name(4-nitrophenyl)methyl carbamimidothioate
Systematic Name (OpenEye OEToolkits)(4-nitrophenyl)methyl carbamimidothioate
FormulaC8 H9 N3 O2 S
Molecular Weight211.241
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[N+]([O-])(=O)c1ccc(cc1)CSC(=[N@H])N
SMILESCACTVS3.385NC(=N)SCc1ccc(cc1)[N+]([O-])=O
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1CSC(=N)N)[N+](=O)[O-]
Canonical SMILESCACTVS3.385 NC(=N)SCc1ccc(cc1)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C(\N)/SCc1ccc(cc1)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C8H9N3O2S/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10)
InChIKeyInChI1.03 YNTWTDHRYRBPOL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 78063
ChEMBL CHEMBL1229107