About O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate
O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate (PubChem CID 173278556) has the molecular formula C14H14ClN5O3S2
and a molecular weight of 399.89 g/mol. Its IUPAC name is O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate.
Molecular Properties
| Compound Name | O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate |
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| PubChem CID | 173278556 |
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| Molecular Formula | C14H14ClN5O3S2 |
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| Molecular Weight | 399.89 g/mol |
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| Exact Mass | 399.02 |
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| IUPAC Name | O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate |
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| SMILES | CN(C)/C(=N\[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=S)Oc1ccccc1 |
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| InChI | InChI=1S/C14H14ClN5O3S2/c1-18(2)13(17-20(21)22)19(9-11-8-16-12(15)25-11)14(24)23-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b17-13+ |
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| InChIKey | FRHHMNDLRUVUFC-GHRIWEEISA-N |
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| XLogP | 3.07 |
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| TPSA | 84.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 399.89 |
| LogP ≤ 5 | 3.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate?
The IUPAC name of O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate (CID 173278556) is O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate.
What is the SMILES notation for O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate?
The canonical SMILES for O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate is CN(C)/C(=N\[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate?
The InChIKey is FRHHMNDLRUVUFC-GHRIWEEISA-N. The full InChI is InChI=1S/C14H14ClN5O3S2/c1-18(2)13(17-20(21)22)19(9-11-8-16-12(15)25-11)14(24)23-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b17-13+.
What are the key properties of O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate?
O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate has a molecular weight of 399.89 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate is sourced from PubChem (CID 173278556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).