F90
4-chlorobenzyl carbamimidothioate
Created: | 2010-11-16 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 21 |
Chiral Atom Count | 0 |
Bond Count | 21 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | 4-chlorobenzyl carbamimidothioate |
Systematic Name (OpenEye OEToolkits) | (4-chlorophenyl)methyl carbamimidothioate |
Formula | C8 H9 Cl N2 S |
Molecular Weight | 200.688 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)CSC(=[N@H])N |
SMILES | CACTVS | 3.370 | NC(=N)SCc1ccc(Cl)cc1 |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1CSC(=N)N)Cl |
Canonical SMILES | CACTVS | 3.370 | NC(=N)SCc1ccc(Cl)cc1 |
Canonical SMILES | OpenEye OEToolkits | 1.7.0 | [H]/N=C(\N)/SCc1ccc(cc1)Cl |
InChI | InChI | 1.03 | InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11) |
InChIKey | InChI | 1.03 | YOCWIHYZDHPSHD-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 68343 |
ChEMBL | CHEMBL1229097 |