[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea

C18H19N5O4 — CID 118717926

About [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea

[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea (PubChem CID 118717926) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
• PubChem CID: 118717926
• Molecular Formula: C18H19N5O4
• Molecular Weight: 369.38 g/mol
• Exact Mass: 369.14
• IUPAC Name: [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
• SMILES: CC1(C)N([O-])c2cc(COc3ccccc3/C=N\NC(N)=O)ccc2[N+]1=O
• InChI: InChI=1S/C18H19N5O4/c1-18(2)22(25)14-8-7-12(9-15(14)23(18)26)11-27-16-6-4-3-5-13(16)10-20-21-17(19)24/h3-10H,11H2,1-2H3,(H3,19,21,24)/b20-10-
• InChIKey: HITVZLRGJVWUDI-JMIUGGIZSA-N
• XLogP: 2.73
• TPSA: 123.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.38
LogP ≤ 5	2.73
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'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?

The IUPAC name of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea (CID 118717926) is [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea.

What is the SMILES notation for [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?

The canonical SMILES for [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea is CC1(C)N([O-])c2cc(COc3ccccc3/C=N\NC(N)=O)ccc2[N+]1=O.

What is the InChIKey of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?

The InChIKey is HITVZLRGJVWUDI-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-18(2)22(25)14-8-7-12(9-15(14)23(18)26)11-27-16-6-4-3-5-13(16)10-20-21-17(19)24/h3-10H,11H2,1-2H3,(H3,19,21,24)/b20-10-.

What are the key properties of [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea?

[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 369.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 118717926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).