F90

4-chlorobenzyl carbamimidothioate

Created:2010-11-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count21
Chiral Atom Count0
Bond Count21
Aromatic Bond Count6
2D diagram of F90

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Chemical Component Summary

Name4-chlorobenzyl carbamimidothioate
Systematic Name (OpenEye OEToolkits)(4-chlorophenyl)methyl carbamimidothioate
FormulaC8 H9 Cl N2 S
Molecular Weight200.688
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1)CSC(=[N@H])N
SMILESCACTVS3.370NC(=N)SCc1ccc(Cl)cc1
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1CSC(=N)N)Cl
Canonical SMILESCACTVS3.370 NC(=N)SCc1ccc(Cl)cc1
Canonical SMILESOpenEye OEToolkits1.7.0 [H]/N=C(\N)/SCc1ccc(cc1)Cl
InChIInChI1.03 InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKeyInChI1.03 YOCWIHYZDHPSHD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 68343
ChEMBL CHEMBL1229097