1ZW
N-[(4-cyanophenyl)methyl]methanethioamide
Created: | 2014-02-28 |
Last modified: | 2014-09-05 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 20 |
Chiral Atom Count | 0 |
Bond Count | 20 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | N-[(4-cyanophenyl)methyl]methanethioamide |
Systematic Name (OpenEye OEToolkits) | N-[(4-cyanophenyl)methyl]methanethioamide |
Formula | C9 H8 N2 S |
Molecular Weight | 176.238 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc1ccc(cc1)CNC=S |
SMILES | CACTVS | 3.385 | S=CNCc1ccc(cc1)C#N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CNC=S)C#N |
Canonical SMILES | CACTVS | 3.385 | S=CNCc1ccc(cc1)C#N |
Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CNC=S)C#N |
InChI | InChI | 1.03 | InChI=1S/C9H8N2S/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,6H2,(H,11,12) |
InChIKey | InChI | 1.03 | YVOLFTYAZWTPDD-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 53991228 |