KOB

2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide

Created:2012-08-29
Last modified:  2013-05-22

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count0
Bond Count35
Aromatic Bond Count12
2D diagram of KOB

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Chemical Component Summary

Name2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
Systematic Name (OpenEye OEToolkits)1-[(2,4-dinitrophenyl)amino]-3-(4-fluorophenyl)thiourea
FormulaC13 H10 F N5 O4 S
Molecular Weight351.313
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
SMILESCACTVS3.370[O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F
Canonical SMILESCACTVS3.370 [O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F
InChIInChI1.03 InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)
InChIKeyInChI1.03 XAWWYTYFOCONCK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 4369988