About 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 118717867) has the molecular formula C24H23N5O3S
and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.
Molecular Properties
| Compound Name | 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea |
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| PubChem CID | 118717867 |
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| Molecular Formula | C24H23N5O3S |
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| Molecular Weight | 461.55 g/mol |
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| Exact Mass | 461.15 |
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| IUPAC Name | 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea |
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| SMILES | CC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(=S)Nc4ccccc4)cc3)ccc2[N+]1=O |
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| InChI | InChI=1S/C24H23N5O3S/c1-24(2)28(30)21-13-10-18(14-22(21)29(24)31)16-32-20-11-8-17(9-12-20)15-25-27-23(33)26-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H2,26,27,33)/b25-15+ |
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| InChIKey | IJBAHFSDXVVBSV-MFKUBSTISA-N |
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| XLogP | 5.05 |
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| TPSA | 92.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.55 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea (CID 118717867) is 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is CC1(C)N([O-])c2cc(COc3ccc(/C=N/NC(=S)Nc4ccccc4)cc3)ccc2[N+]1=O.
What is the InChIKey of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is IJBAHFSDXVVBSV-MFKUBSTISA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-24(2)28(30)21-13-10-18(14-22(21)29(24)31)16-32-20-11-8-17(9-12-20)15-25-27-23(33)26-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H2,26,27,33)/b25-15+.
What are the key properties of 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 461.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 118717867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).